(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one

C90H73F15N12O7 — CID 158342569

IUPAC(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one
SMILESC=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2ccc(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(=O)O)c3c2COC3)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3O)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C32H26F6N4O2.C30H25F3N4O4.C28H22F6N4O/c1-15(39)23-11-17(4-5-26(23)35)22-3-2-6-40-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(43)14-42-29-24-13-25(24)30(44)27(29)31(41-42)32(36,37)38;1-16(34)24-11-18(4-5-26(24)33)23-3-2-6-35-28(23)19(7-17-8-20(31)12-21(32)9-17)10-22(38)13-37-27-15-41-14-25(27)29(36-37)30(39)40;1-16(35)24-13-18(4-5-25(24)31)23-3-2-7-36-27(23)19(9-17-10-20(29)14-21(30)11-17)12-22(39)15-38-8-6-26(37-38)28(32,33)34/h2-6,8-9,11-12,18,24-25,30,44H,1,7,10,13-14,39H2;2-6,8-9,11-12,19H,1,7,10,13-15,34H2,(H,39,40);2-8,10-11,13-14,19H,1,9,12,15,35H2/t18-,24?,25?,30?;2*19-/m111/s1
InChIKeyGRIKQKIFHQDLBA-NMCPBNIFSA-N
MW1719.62 g/mol
LogP17.75
Rot. Bonds28

About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one (PubChem CID 158342569) has the molecular formula C90H73F15N12O7 and a molecular weight of 1719.62 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one
PubChem CID158342569
Molecular FormulaC90H73F15N12O7
Molecular Weight1719.62 g/mol
Exact Mass1718.55
IUPAC Name(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one
SMILESC=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2ccc(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(=O)O)c3c2COC3)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3O)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C32H26F6N4O2.C30H25F3N4O4.C28H22F6N4O/c1-15(39)23-11-17(4-5-26(23)35)22-3-2-6-40-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(43)14-42-29-24-13-25(24)30(44)27(29)31(41-42)32(36,37)38;1-16(34)24-11-18(4-5-26(24)33)23-3-2-6-35-28(23)19(7-17-8-20(31)12-21(32)9-17)10-22(38)13-37-27-15-41-14-25(27)29(36-37)30(39)40;1-16(35)24-13-18(4-5-25(24)31)23-3-2-7-36-27(23)19(9-17-10-20(29)14-21(30)11-17)12-22(39)15-38-8-6-26(37-38)28(32,33)34/h2-6,8-9,11-12,18,24-25,30,44H,1,7,10,13-14,39H2;2-6,8-9,11-12,19H,1,7,10,13-15,34H2,(H,39,40);2-8,10-11,13-14,19H,1,9,12,15,35H2/t18-,24?,25?,30?;2*19-/m111/s1
InChIKeyGRIKQKIFHQDLBA-NMCPBNIFSA-N
XLogP17.75
TPSA288.16 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001719.62
LogP ≤ 517.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one 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]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?
The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one (CID 158342569) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one.
What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?
The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2ccc(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(=O)O)c3c2COC3)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3O)Cc2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?
The InChIKey is GRIKQKIFHQDLBA-NMCPBNIFSA-N. The full InChI is InChI=1S/C32H26F6N4O2.C30H25F3N4O4.C28H22F6N4O/c1-15(39)23-11-17(4-5-26(23)35)22-3-2-6-40-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(43)14-42-29-24-13-25(24)30(44)27(29)31(41-42)32(36,37)38;1-16(34)24-11-18(4-5-26(24)33)23-3-2-6-35-28(23)19(7-17-8-20(31)12-21(32)9-17)10-22(38)13-37-27-15-41-14-25(27)29(36-37)30(39)40;1-16(35)24-13-18(4-5-25(24)31)23-3-2-7-36-27(23)19(9-17-10-20(29)14-21(30)11-17)12-22(39)15-38-8-6-26(37-38)28(32,33)34/h2-6,8-9,11-12,18,24-25,30,44H,1,7,10,13-14,39H2;2-6,8-9,11-12,19H,1,7,10,13-15,34H2,(H,39,40);2-8,10-11,13-14,19H,1,9,12,15,35H2/t18-,24?,25?,30?;2*19-/m111/s1.
What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one has a molecular weight of 1719.62 g/mol, XLogP of 17.75, 28 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one is sourced from PubChem (CID 158342569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).