N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide

C24H28F2N4O4 — CID 159682143

IUPACN-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide
SMILESCC(C)CC(CC(=O)c1cc2c(OC(F)F)cccc2[nH]1)C(=O)NC(C#N)CC1CCNC1=O
InChIInChI=1S/C24H28F2N4O4/c1-13(2)8-15(23(33)29-16(12-27)9-14-6-7-28-22(14)32)10-20(31)19-11-17-18(30-19)4-3-5-21(17)34-24(25)26/h3-5,11,13-16,24,30H,6-10H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyMVIJNKXTXXFHPY-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.54
Rot. Bonds11

About N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide (PubChem CID 159682143) has the molecular formula C24H28F2N4O4 and a molecular weight of 474.51 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide
PubChem CID159682143
Molecular FormulaC24H28F2N4O4
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC NameN-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide
SMILESCC(C)CC(CC(=O)c1cc2c(OC(F)F)cccc2[nH]1)C(=O)NC(C#N)CC1CCNC1=O
InChIInChI=1S/C24H28F2N4O4/c1-13(2)8-15(23(33)29-16(12-27)9-14-6-7-28-22(14)32)10-20(31)19-11-17-18(30-19)4-3-5-21(17)34-24(25)26/h3-5,11,13-16,24,30H,6-10H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyMVIJNKXTXXFHPY-UHFFFAOYSA-N
XLogP3.54
TPSA124.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide
CID 163616996
(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 159527404
(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
(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 157340956
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-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-propoxy-1H-indole-2-carboxamide
CID 162396238
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166156948
(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162682080
(2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine
CID 163688752
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936634

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide?
The IUPAC name of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide (CID 159682143) is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide.
What is the SMILES notation for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide?
The canonical SMILES for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide is CC(C)CC(CC(=O)c1cc2c(OC(F)F)cccc2[nH]1)C(=O)NC(C#N)CC1CCNC1=O.
What is the InChIKey of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide?
The InChIKey is MVIJNKXTXXFHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O4/c1-13(2)8-15(23(33)29-16(12-27)9-14-6-7-28-22(14)32)10-20(31)19-11-17-18(30-19)4-3-5-21(17)34-24(25)26/h3-5,11,13-16,24,30H,6-10H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide?
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide has a molecular weight of 474.51 g/mol, XLogP of 3.54, 11 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-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide is sourced from PubChem (CID 159682143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).