(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C96H79F18N11O5 — CID 158500016

IUPAC(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESC=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(=O)CC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.C=Cc1c(C(F)F)nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(=C)N)c2)c1C(F)F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(c2ccccc2)C2CCCC2)ccc1F
InChIInChI=1S/C34H32F3N3O2.C31H22F8N4O2.C31H25F7N4O/c1-38-33(41)28-19-24(13-14-29(28)37)27-12-7-15-39-32(27)30(18-21-16-25(35)20-26(36)17-21)40-34(42)31(23-10-5-6-11-23)22-8-3-2-4-9-22;1-15(40)23-11-17(4-5-24(23)34)22-3-2-6-41-27(22)18(7-16-8-19(32)12-20(33)9-16)10-21(44)14-43-28-25(45)13-30(35,36)26(28)29(42-43)31(37,38)39;1-3-23-28(30(35)36)41-42(29(23)31(37)38)15-22(43)12-19(9-17-10-20(32)14-21(33)11-17)27-24(5-4-8-40-27)18-6-7-26(34)25(13-18)16(2)39/h2-4,7-9,12-17,19-20,23,30-31H,5-6,10-11,18H2,1H3,(H,38,41)(H,40,42);2-6,8-9,11-12,18H,1,7,10,13-14,40H2;3-8,10-11,13-14,19,30-31H,1-2,9,12,15,39H2/t30-,31?;18-;19-/m011/s1
InChIKeyHJTTWJXKNZPGFO-MITVNUIXSA-N
MW1808.72 g/mol
LogP21.67
Rot. Bonds30

About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 158500016) has the molecular formula C96H79F18N11O5 and a molecular weight of 1808.72 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID158500016
Molecular FormulaC96H79F18N11O5
Molecular Weight1808.72 g/mol
Exact Mass1807.60
IUPAC Name(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESC=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(=O)CC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.C=Cc1c(C(F)F)nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(=C)N)c2)c1C(F)F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(c2ccccc2)C2CCCC2)ccc1F
InChIInChI=1S/C34H32F3N3O2.C31H22F8N4O2.C31H25F7N4O/c1-38-33(41)28-19-24(13-14-29(28)37)27-12-7-15-39-32(27)30(18-21-16-25(35)20-26(36)17-21)40-34(42)31(23-10-5-6-11-23)22-8-3-2-4-9-22;1-15(40)23-11-17(4-5-24(23)34)22-3-2-6-41-27(22)18(7-16-8-19(32)12-20(33)9-16)10-21(44)14-43-28-25(45)13-30(35,36)26(28)29(42-43)31(37,38)39;1-3-23-28(30(35)36)41-42(29(23)31(37)38)15-22(43)12-19(9-17-10-20(32)14-21(33)11-17)27-24(5-4-8-40-27)18-6-7-26(34)25(13-18)16(2)39/h2-4,7-9,12-17,19-20,23,30-31H,5-6,10-11,18H2,1H3,(H,38,41)(H,40,42);2-6,8-9,11-12,18H,1,7,10,13-14,40H2;3-8,10-11,13-14,19,30-31H,1-2,9,12,15,39H2/t30-,31?;18-;19-/m011/s1
InChIKeyHJTTWJXKNZPGFO-MITVNUIXSA-N
XLogP21.67
TPSA235.76 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.72
LogP ≤ 521.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide with MolForge

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Related Compounds

6-(4-(4-(1H-pyrazol-1-yl)benzoyl)piperidine-1-carbonyl)-N-(1-(4-fluorobenzyl)piperidin-4-yl)nicotinamide
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CID 90167934
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 177379937
5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71186815
5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71186922
(S)-5-(2-(1-(2-(3-(difluoromethyl)-7-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamido)-2-(3,5-difluorophenyl)ethyl)pyridin-3-yl)-2-fluorobenzamide
CID 71186935
5-[2-[1-[[2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
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(S)-5-(2-(1-(2-(5-(difluoromethyl)-3-phenyl-1H-pyrazol-1-yl)acetamido)-2-(3,5-difluorophenyl)ethyl)pyridin-3-yl)-2-fluorobenzamide
CID 71186947
5-[2-[1-[[2-[5-(Difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71186948
5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71204336
7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 71204356
5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71204439

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 158500016) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(=O)CC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.C=Cc1c(C(F)F)nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(=C)N)c2)c1C(F)F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(c2ccccc2)C2CCCC2)ccc1F.
What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is HJTTWJXKNZPGFO-MITVNUIXSA-N. The full InChI is InChI=1S/C34H32F3N3O2.C31H22F8N4O2.C31H25F7N4O/c1-38-33(41)28-19-24(13-14-29(28)37)27-12-7-15-39-32(27)30(18-21-16-25(35)20-26(36)17-21)40-34(42)31(23-10-5-6-11-23)22-8-3-2-4-9-22;1-15(40)23-11-17(4-5-24(23)34)22-3-2-6-41-27(22)18(7-16-8-19(32)12-20(33)9-16)10-21(44)14-43-28-25(45)13-30(35,36)26(28)29(42-43)31(37,38)39;1-3-23-28(30(35)36)41-42(29(23)31(37)38)15-22(43)12-19(9-17-10-20(32)14-21(33)11-17)27-24(5-4-8-40-27)18-6-7-26(34)25(13-18)16(2)39/h2-4,7-9,12-17,19-20,23,30-31H,5-6,10-11,18H2,1H3,(H,38,41)(H,40,42);2-6,8-9,11-12,18H,1,7,10,13-14,40H2;3-8,10-11,13-14,19,30-31H,1-2,9,12,15,39H2/t30-,31?;18-;19-/m011/s1.
What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 1808.72 g/mol, XLogP of 21.67, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[3,5-bis(difluoromethyl)-4-ethenylpyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5H-cyclopenta[d]pyrazol-6-one;5-[2-[(1S)-1-[(2-cyclopentyl-2-phenylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 158500016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).