N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide

C27H28FN5O3 — CID 166893231

IUPACN-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESC[C@](C#N)(CC1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H28FN5O3/c1-27(16-29,15-19-6-4-12-30-24(19)34)33-26(36)22(13-17-8-10-20(28)11-9-17)32-25(35)23-14-18-5-2-3-7-21(18)31-23/h2-3,5,7-11,14,19,22,31H,4,6,12-13,15H2,1H3,(H,30,34)(H,32,35)(H,33,36)/t19?,22-,27+/m0/s1
InChIKeyOWAKJQGIYZINAY-PVHKUYRHSA-N
MW489.55 g/mol
LogP2.96
Rot. Bonds8

About N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 166893231) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
PubChem CID166893231
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC NameN-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESC[C@](C#N)(CC1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H28FN5O3/c1-27(16-29,15-19-6-4-12-30-24(19)34)33-26(36)22(13-17-8-10-20(28)11-9-17)32-25(35)23-14-18-5-2-3-7-21(18)31-23/h2-3,5,7-11,14,19,22,31H,4,6,12-13,15H2,1H3,(H,30,34)(H,32,35)(H,33,36)/t19?,22-,27+/m0/s1
InChIKeyOWAKJQGIYZINAY-PVHKUYRHSA-N
XLogP2.96
TPSA126.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 166893372
N-[(2S)-1-[[2-cyano-1-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749644
N-[(2S,5R)-5-cyano-3-oxo-6-(2-oxopyrrolidin-3-yl)-1-phenylhexan-2-yl]-1H-indole-2-carboxamide
CID 163668569
N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-fluoro-1H-indole-2-carboxamide
CID 166840578
N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide
CID 72695836
N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166684825
N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide
CID 146362682
tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate
CID 72694325
N-[3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]benzamide
CID 72700176
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 166893379
N-[(2S)-1-[[(2S)-3-cyano-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749563
5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 170450299

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide (CID 166893231) is N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide is C[C@](C#N)(CC1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is OWAKJQGIYZINAY-PVHKUYRHSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-27(16-29,15-19-6-4-12-30-24(19)34)33-26(36)22(13-17-8-10-20(28)11-9-17)32-25(35)23-14-18-5-2-3-7-21(18)31-23/h2-3,5,7-11,14,19,22,31H,4,6,12-13,15H2,1H3,(H,30,34)(H,32,35)(H,33,36)/t19?,22-,27+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-2-cyano-1-(2-oxopiperidin-3-yl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166893231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).