N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide

C27H38FN5O2 — CID 70990887

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide
SMILESCC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCC(C)(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C27H38FN5O2/c1-26(25(35)31-22-8-13-32(19-22)17-20-6-4-3-5-7-20)9-11-27(2,12-10-26)30-16-24(34)33-18-21(28)14-23(33)15-29/h3-7,21-23,30H,8-14,16-19H2,1-2H3,(H,31,35)/t21-,22-,23-,26?,27?/m0/s1
InChIKeyFCICARNGVMMMDC-FKUMKTFYSA-N
MW483.63 g/mol
LogP2.77
Rot. Bonds7

About N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide

N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide (PubChem CID 70990887) has the molecular formula C27H38FN5O2 and a molecular weight of 483.63 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide
PubChem CID70990887
Molecular FormulaC27H38FN5O2
Molecular Weight483.63 g/mol
Exact Mass483.30
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide
SMILESCC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCC(C)(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C27H38FN5O2/c1-26(25(35)31-22-8-13-32(19-22)17-20-6-4-3-5-7-20)9-11-27(2,12-10-26)30-16-24(34)33-18-21(28)14-23(33)15-29/h3-7,21-23,30H,8-14,16-19H2,1-2H3,(H,31,35)/t21-,22-,23-,26?,27?/m0/s1
InChIKeyFCICARNGVMMMDC-FKUMKTFYSA-N
XLogP2.77
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide with MolForge

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Related Compounds

1-benzyl-N-(1-methylcyclopropyl)pyrrolidin-3-amine
CID 162433803
N-(1-benzylpiperidin-4-yl)-3-methylpiperidine-3-carboxamide;dihydrochloride
CID 119946069
N-(1-benzylpyrrolidin-3-yl)-1-pyrrolidin-1-ylcyclohexane-1-carboxamide
CID 131915786
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
1-benzyl-N-[4-(hydroxymethyl)cyclohexyl]-4-methylpiperidine-4-carboxamide
CID 86816799
1-amino-N-(1-benzylpiperidin-4-yl)cyclopropane-1-carboxamide;dihydrochloride
CID 119827542
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide
CID 70990831
(2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 46852738
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 89165722

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide (CID 70990887) is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide is CC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCC(C)(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide?
The InChIKey is FCICARNGVMMMDC-FKUMKTFYSA-N. The full InChI is InChI=1S/C27H38FN5O2/c1-26(25(35)31-22-8-13-32(19-22)17-20-6-4-3-5-7-20)9-11-27(2,12-10-26)30-16-24(34)33-18-21(28)14-23(33)15-29/h3-7,21-23,30H,8-14,16-19H2,1-2H3,(H,31,35)/t21-,22-,23-,26?,27?/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide?
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide has a molecular weight of 483.63 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 70990887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).