N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide

C24H29F2N3O2 — CID 58054713

IUPACN-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CCCc3ccccc32)C1)C(=O)CC1(C#N)CC1
InChIInChI=1S/C24H29F2N3O2/c1-22(25,26)13-19(20(30)14-23(15-27)9-10-23)28-21(31)29-12-11-24(16-29)8-4-6-17-5-2-3-7-18(17)24/h2-3,5,7,19H,4,6,8-14,16H2,1H3,(H,28,31)/t19-,24?/m0/s1
InChIKeyCHSKTVVOZFTXOE-XGLRFROISA-N
MW429.51 g/mol
LogP4.35
Rot. Bonds6

About N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide

N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 58054713) has the molecular formula C24H29F2N3O2 and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide
PubChem CID58054713
Molecular FormulaC24H29F2N3O2
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC NameN-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CCCc3ccccc32)C1)C(=O)CC1(C#N)CC1
InChIInChI=1S/C24H29F2N3O2/c1-22(25,26)13-19(20(30)14-23(15-27)9-10-23)28-21(31)29-12-11-24(16-29)8-4-6-17-5-2-3-7-18(17)24/h2-3,5,7,19H,4,6,8-14,16H2,1H3,(H,28,31)/t19-,24?/m0/s1
InChIKeyCHSKTVVOZFTXOE-XGLRFROISA-N
XLogP4.35
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide
CID 58054597
N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide;N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide
CID 158970099
N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 58054594
N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 58054723
N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-2-ylhexan-3-yl]-7-azaspiro[3.5]nonane-7-carboxamide
CID 58054683
N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-pyridin-3-ylhexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 58054658
N-[(3S)-1-(1-cyanocyclopropyl)-6,6-difluoro-6-(4-fluorophenyl)-2-oxohexan-3-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 58054704
(3S)-3-amino-1-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-yl]butan-1-one
CID 129466127
N-[(4S)-1-cyano-6,6-difluoro-3-oxoheptan-4-yl]-5-azaspiro[2.5]octane-5-carboxamide
CID 58054632
spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide
CID 127437163
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24992876
N-[2-(aminomethyl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide
CID 138017410

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide?
The IUPAC name of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide (CID 58054713) is N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide is CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCc3ccccc32)C1)C(=O)CC1(C#N)CC1.
What is the InChIKey of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide?
The InChIKey is CHSKTVVOZFTXOE-XGLRFROISA-N. The full InChI is InChI=1S/C24H29F2N3O2/c1-22(25,26)13-19(20(30)14-23(15-27)9-10-23)28-21(31)29-12-11-24(16-29)8-4-6-17-5-2-3-7-18(17)24/h2-3,5,7,19H,4,6,8-14,16H2,1H3,(H,28,31)/t19-,24?/m0/s1.
What are the key properties of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide?
N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 429.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 58054713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).