(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide

C157H130F28N22O7 — CID 160926676

IUPAC(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide
SMILESC=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C3=CCCCC3)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC(O)C3)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCC(=O)C3)ccc1F.Cc1ccc(-c2nccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2[nH]nc3ccccc23)cc1
InChIInChI=1S/C34H30F6N4O.C32H24F8N4O.C32H28F6N4O2.C31H25F6N5O2.C28H23F2N5O/c1-20(41)29-16-23(9-10-31(29)37)28-8-5-11-42-32(28)24(12-21-13-25(35)17-26(36)14-21)15-27(45)18-44-19-30(22-6-3-2-4-7-22)33(43-44)34(38,39)40;1-15(41)23-11-17(4-5-26(23)35)22-3-2-6-42-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(45)14-44-30-27(29(43-44)32(38,39)40)24-13-25(24)31(30,36)37;1-17(39)26-13-19(4-6-28(26)35)25-3-2-8-40-30(25)20(9-18-10-21(33)14-22(34)11-18)12-24(44)16-42-29-7-5-23(43)15-27(29)31(41-42)32(36,37)38;1-16(38)23-12-18(4-6-25(23)34)22-3-2-8-39-29(22)26(11-17-9-19(32)13-20(33)10-17)40-28(44)15-42-27-7-5-21(43)14-24(27)30(41-42)31(35,36)37;1-17-6-8-19(9-7-17)27-28(32-11-10-31-27)25(14-18-12-20(29)15-21(30)13-18)33-26(36)16-24-22-4-2-3-5-23(22)34-35-24/h5-6,8-11,13-14,16-17,19,24H,1-4,7,12,15,18,41H2;2-6,8-9,11-12,18,24-25H,1,7,10,13-14,41H2;2-4,6,8,10-11,13-14,20,23,43H,1,5,7,9,12,15-16,39H2;2-4,6,8-10,12-13,26H,1,5,7,11,14-15,38H2,(H,40,44);2-13,15,25H,14,16H2,1H3,(H,33,36)(H,34,35)/t24-;18-,24?,25?;20-,23?;26-;/m1110./s1
InChIKeySSSRVKXFTJKLAR-KTAVFWDHSA-N
MW2968.86 g/mol
LogP32.62
Rot. Bonds43

About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide (PubChem CID 160926676) has the molecular formula C157H130F28N22O7 and a molecular weight of 2968.86 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide.

Molecular Properties

Compound Name(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide
PubChem CID160926676
Molecular FormulaC157H130F28N22O7
Molecular Weight2968.86 g/mol
Exact Mass2967.00
IUPAC Name(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide
SMILESC=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C3=CCCCC3)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC(O)C3)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCC(=O)C3)ccc1F.Cc1ccc(-c2nccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2[nH]nc3ccccc23)cc1
InChIInChI=1S/C34H30F6N4O.C32H24F8N4O.C32H28F6N4O2.C31H25F6N5O2.C28H23F2N5O/c1-20(41)29-16-23(9-10-31(29)37)28-8-5-11-42-32(28)24(12-21-13-25(35)17-26(36)14-21)15-27(45)18-44-19-30(22-6-3-2-4-7-22)33(43-44)34(38,39)40;1-15(41)23-11-17(4-5-26(23)35)22-3-2-6-42-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(45)14-44-30-27(29(43-44)32(38,39)40)24-13-25(24)31(30,36)37;1-17(39)26-13-19(4-6-28(26)35)25-3-2-8-40-30(25)20(9-18-10-21(33)14-22(34)11-18)12-24(44)16-42-29-7-5-23(43)15-27(29)31(41-42)32(36,37)38;1-16(38)23-12-18(4-6-25(23)34)22-3-2-8-39-29(22)26(11-17-9-19(32)13-20(33)10-17)40-28(44)15-42-27-7-5-21(43)14-24(27)30(41-42)31(35,36)37;1-17-6-8-19(9-7-17)27-28(32-11-10-31-27)25(14-18-12-20(29)15-21(30)13-18)33-26(36)16-24-22-4-2-3-5-23(22)34-35-24/h5-6,8-11,13-14,16-17,19,24H,1-4,7,12,15,18,41H2;2-6,8-9,11-12,18,24-25H,1,7,10,13-14,41H2;2-4,6,8,10-11,13-14,20,23,43H,1,5,7,9,12,15-16,39H2;2-4,6,8-10,12-13,26H,1,5,7,11,14-15,38H2,(H,40,44);2-13,15,25H,14,16H2,1H3,(H,33,36)(H,34,35)/t24-;18-,24?,25?;20-,23?;26-;/m1110./s1
InChIKeySSSRVKXFTJKLAR-KTAVFWDHSA-N
XLogP32.62
TPSA428.09 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds43
Heavy Atoms214
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002968.86
LogP ≤ 532.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide?
The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide (CID 160926676) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide.
What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide?
The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C3=CCCCC3)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC(O)C3)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCC(=O)C3)ccc1F.Cc1ccc(-c2nccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2[nH]nc3ccccc23)cc1.
What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide?
The InChIKey is SSSRVKXFTJKLAR-KTAVFWDHSA-N. The full InChI is InChI=1S/C34H30F6N4O.C32H24F8N4O.C32H28F6N4O2.C31H25F6N5O2.C28H23F2N5O/c1-20(41)29-16-23(9-10-31(29)37)28-8-5-11-42-32(28)24(12-21-13-25(35)17-26(36)14-21)15-27(45)18-44-19-30(22-6-3-2-4-7-22)33(43-44)34(38,39)40;1-15(41)23-11-17(4-5-26(23)35)22-3-2-6-42-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(45)14-44-30-27(29(43-44)32(38,39)40)24-13-25(24)31(30,36)37;1-17(39)26-13-19(4-6-28(26)35)25-3-2-8-40-30(25)20(9-18-10-21(33)14-22(34)11-18)12-24(44)16-42-29-7-5-23(43)15-27(29)31(41-42)32(36,37)38;1-16(38)23-12-18(4-6-25(23)34)22-3-2-8-39-29(22)26(11-17-9-19(32)13-20(33)10-17)40-28(44)15-42-27-7-5-21(43)14-24(27)30(41-42)31(35,36)37;1-17-6-8-19(9-7-17)27-28(32-11-10-31-27)25(14-18-12-20(29)15-21(30)13-18)33-26(36)16-24-22-4-2-3-5-23(22)34-35-24/h5-6,8-11,13-14,16-17,19,24H,1-4,7,12,15,18,41H2;2-6,8-9,11-12,18,24-25H,1,7,10,13-14,41H2;2-4,6,8,10-11,13-14,20,23,43H,1,5,7,9,12,15-16,39H2;2-4,6,8-10,12-13,26H,1,5,7,11,14-15,38H2,(H,40,44);2-13,15,25H,14,16H2,1H3,(H,33,36)(H,34,35)/t24-;18-,24?,25?;20-,23?;26-;/m1110./s1.
What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide?
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide has a molecular weight of 2968.86 g/mol, XLogP of 32.62, 43 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)pyrazin-2-yl]ethyl]-2-(2H-indazol-3-yl)acetamide is sourced from PubChem (CID 160926676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).