N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide

C24H25F3N4O4 — CID 163616996

IUPACN-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide
SMILESN#CC(CC1CCNC1=O)NC(=O)C(CC(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1)CC1CC1
InChIInChI=1S/C24H25F3N4O4/c25-24(26,27)35-21-3-1-2-18-17(21)11-19(31-18)20(32)10-15(8-13-4-5-13)23(34)30-16(12-28)9-14-6-7-29-22(14)33/h1-3,11,13-16,31H,4-10H2,(H,29,33)(H,30,34)
InChIKeyHKVBWBRRLNHSRP-UHFFFAOYSA-N
MW490.48 g/mol
LogP3.59
Rot. Bonds10

About N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide (PubChem CID 163616996) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide.

Molecular Properties

Compound NameN-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide
PubChem CID163616996
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC NameN-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide
SMILESN#CC(CC1CCNC1=O)NC(=O)C(CC(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1)CC1CC1
InChIInChI=1S/C24H25F3N4O4/c25-24(26,27)35-21-3-1-2-18-17(21)11-19(31-18)20(32)10-15(8-13-4-5-13)23(34)30-16(12-28)9-14-6-7-29-22(14)33/h1-3,11,13-16,31H,4-10H2,(H,29,33)(H,30,34)
InChIKeyHKVBWBRRLNHSRP-UHFFFAOYSA-N
XLogP3.59
TPSA124.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide
CID 159682143
(2R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[2-oxo-2-(4-propoxy-1H-indol-2-yl)ethyl]pentanamide
CID 162069987
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methyl-2-[2-oxo-2-(4-propoxy-1H-indol-2-yl)ethyl]pentanamide
CID 162069988
(2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 163897200
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2,3-dihydro-1H-inden-2-yl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 162015316
N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 163662866
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-benzimidazol-2-yl)-4-oxobutanamide
CID 163614844
N-[1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 175458554
methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate
CID 163461418
(2R)-N-[(1S)-2-[(1R)-4-chloro-2-oxo-1,3-dihydroinden-1-yl]-1-cyanoethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 163811675
N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749460
(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(2,3-dihydro-1H-inden-2-yl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(2,3-dihydro-1H-inden-2-yl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 161478061

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide?
The IUPAC name of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide (CID 163616996) is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide.
What is the SMILES notation for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide?
The canonical SMILES for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide is N#CC(CC1CCNC1=O)NC(=O)C(CC(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1)CC1CC1.
What is the InChIKey of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide?
The InChIKey is HKVBWBRRLNHSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c25-24(26,27)35-21-3-1-2-18-17(21)11-19(31-18)20(32)10-15(8-13-4-5-13)23(34)30-16(12-28)9-14-6-7-29-22(14)33/h1-3,11,13-16,31H,4-10H2,(H,29,33)(H,30,34).
What are the key properties of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide?
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide has a molecular weight of 490.48 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide is sourced from PubChem (CID 163616996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).