2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

C25H31F2N5O3 — CID 140542453

IUPAC2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCC(F)(F)C[C@H](C(=O)NC1(C#N)CC1)C1CC2(CCN(C(N)=O)CC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H31F2N5O3/c1-23(26,27)13-18(20(33)30-25(16-28)7-8-25)19-14-24(9-11-31(12-10-24)22(29)35)21(34)32(19)15-17-5-3-2-4-6-17/h2-6,18-19H,7-15H2,1H3,(H2,29,35)(H,30,33)/t18-,19?/m0/s1
InChIKeyDZZXMKKBCFOBHB-OYKVQYDMSA-N
MW487.55 g/mol
LogP2.78
Rot. Bonds7

About 2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 140542453) has the molecular formula C25H31F2N5O3 and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID140542453
Molecular FormulaC25H31F2N5O3
Molecular Weight487.55 g/mol
Exact Mass487.24
IUPAC Name2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCC(F)(F)C[C@H](C(=O)NC1(C#N)CC1)C1CC2(CCN(C(N)=O)CC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H31F2N5O3/c1-23(26,27)13-18(20(33)30-25(16-28)7-8-25)19-14-24(9-11-31(12-10-24)22(29)35)21(34)32(19)15-17-5-3-2-4-6-17/h2-6,18-19H,7-15H2,1H3,(H2,29,35)(H,30,33)/t18-,19?/m0/s1
InChIKeyDZZXMKKBCFOBHB-OYKVQYDMSA-N
XLogP2.78
TPSA119.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide with MolForge

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Related Compounds

N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-azaspiro[3.5]nonane-7-carboxamide
CID 76654316
N'-(1-benzyl-4-cyanopiperidin-4-yl)-2,2-dimethylpentanediamide
CID 22063375
2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
CID 140542479
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24992876
2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 76654382
(1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate
CID 91235335
3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(2-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 140542510
4-(benzylamino)-4-cyano-N,N-dimethylpiperidine-1-carboxamide
CID 83269180
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-8-azaspiro[4.5]decane-8-carboxamide
CID 23624314
4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid
CID 22260296
(3S)-2-benzyl-8-[(3-fluoro-2-pyridinyl)methyl]-3-[(R)-hydroxy(phenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 155988631
[(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 58582002

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 140542453) is 2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide is CC(F)(F)C[C@H](C(=O)NC1(C#N)CC1)C1CC2(CCN(C(N)=O)CC2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is DZZXMKKBCFOBHB-OYKVQYDMSA-N. The full InChI is InChI=1S/C25H31F2N5O3/c1-23(26,27)13-18(20(33)30-25(16-28)7-8-25)19-14-24(9-11-31(12-10-24)22(29)35)21(34)32(19)15-17-5-3-2-4-6-17/h2-6,18-19H,7-15H2,1H3,(H2,29,35)(H,30,33)/t18-,19?/m0/s1.
What are the key properties of 2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 140542453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).