(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one

C58H62F4N8O7 — CID 158457420

IUPAC(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCO[C@@H]1CC[C@@H](Nc2ccc(-c3c(C)noc3C)cc2NC(=O)[C@@H]2CCC(=O)N2c2ccc(F)c(F)c2)C1.CCO[C@@H]1CC[C@@H](n2c([C@@H]3CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)C1
InChIInChI=1S/C29H32F2N4O4.C29H30F2N4O3/c1-4-38-21-8-6-19(14-21)32-24-10-5-18(28-16(2)34-39-17(28)3)13-25(24)33-29(37)26-11-12-27(36)35(26)20-7-9-22(30)23(31)15-20;1-4-37-21-8-6-19(14-21)35-25-10-5-18(28-16(2)33-38-17(28)3)13-24(25)32-29(35)26-11-12-27(36)34(26)20-7-9-22(30)23(31)15-20/h5,7,9-10,13,15,19,21,26,32H,4,6,8,11-12,14H2,1-3H3,(H,33,37);5,7,9-10,13,15,19,21,26H,4,6,8,11-12,14H2,1-3H3/t2*19-,21-,26+/m11/s1
InChIKeyHETAQPPKDGWRFF-VASLFKBISA-N
MW1059.17 g/mol
LogP12.32
Rot. Bonds14

About (2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one

(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 158457420) has the molecular formula C58H62F4N8O7 and a molecular weight of 1059.17 g/mol. Its IUPAC name is (2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID158457420
Molecular FormulaC58H62F4N8O7
Molecular Weight1059.17 g/mol
Exact Mass1058.47
IUPAC Name(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCO[C@@H]1CC[C@@H](Nc2ccc(-c3c(C)noc3C)cc2NC(=O)[C@@H]2CCC(=O)N2c2ccc(F)c(F)c2)C1.CCO[C@@H]1CC[C@@H](n2c([C@@H]3CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)C1
InChIInChI=1S/C29H32F2N4O4.C29H30F2N4O3/c1-4-38-21-8-6-19(14-21)32-24-10-5-18(28-16(2)34-39-17(28)3)13-25(24)33-29(37)26-11-12-27(36)35(26)20-7-9-22(30)23(31)15-20;1-4-37-21-8-6-19(14-21)35-25-10-5-18(28-16(2)33-38-17(28)3)13-24(25)32-29(35)26-11-12-27(36)34(26)20-7-9-22(30)23(31)15-20/h5,7,9-10,13,15,19,21,26,32H,4,6,8,11-12,14H2,1-3H3,(H,33,37);5,7,9-10,13,15,19,21,26H,4,6,8,11-12,14H2,1-3H3/t2*19-,21-,26+/m11/s1
InChIKeyHETAQPPKDGWRFF-VASLFKBISA-N
XLogP12.32
TPSA170.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.17
LogP ≤ 512.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one with MolForge

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Related Compounds

[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 154948436
3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid
CID 154948550
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457333
1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 139035552
4-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 154964409
[4-[1-(4-acetyloxycyclohexyl)-2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]benzimidazol-5-yl]-5-methyl-1,2-oxazol-3-yl]methyl acetate
CID 154948615
tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
CID 175251520
3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid
CID 154948569
5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 154948428
(5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457668
[4-[2-[(2S,4S)-1-(3,4-difluorophenyl)-4-fluoro-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 177380235
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxopropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 142331181

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 158457420) is (2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one is CCO[C@@H]1CC[C@@H](Nc2ccc(-c3c(C)noc3C)cc2NC(=O)[C@@H]2CCC(=O)N2c2ccc(F)c(F)c2)C1.CCO[C@@H]1CC[C@@H](n2c([C@@H]3CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)C1.
What is the InChIKey of (2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is HETAQPPKDGWRFF-VASLFKBISA-N. The full InChI is InChI=1S/C29H32F2N4O4.C29H30F2N4O3/c1-4-38-21-8-6-19(14-21)32-24-10-5-18(28-16(2)34-39-17(28)3)13-25(24)33-29(37)26-11-12-27(36)35(26)20-7-9-22(30)23(31)15-20;1-4-37-21-8-6-19(14-21)35-25-10-5-18(28-16(2)33-38-17(28)3)13-24(25)32-29(35)26-11-12-27(36)34(26)20-7-9-22(30)23(31)15-20/h5,7,9-10,13,15,19,21,26,32H,4,6,8,11-12,14H2,1-3H3,(H,33,37);5,7,9-10,13,15,19,21,26H,4,6,8,11-12,14H2,1-3H3/t2*19-,21-,26+/m11/s1.
What are the key properties of (2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one?
(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 1059.17 g/mol, XLogP of 12.32, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 158457420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).