2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile

C26H34F2N6O3 — CID 146012083

IUPAC2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile
SMILESCc1cc(NC2NN(C3COCC[C@@H]3CC#N)C3CCNC(=O)C23)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C26H34F2N6O3/c1-16-14-18(2-3-19(16)25(36)33-11-7-26(27,28)8-12-33)31-23-22-20(5-10-30-24(22)35)34(32-23)21-15-37-13-6-17(21)4-9-29/h2-3,14,17,20-23,31-32H,4-8,10-13,15H2,1H3,(H,30,35)/t17-,20?,21?,22?,23?/m0/s1
InChIKeyQHVFDFYMFAYYAQ-AOIXWNMRSA-N
MW516.59 g/mol
LogP2.25
Rot. Bonds5

About 2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile

2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile (PubChem CID 146012083) has the molecular formula C26H34F2N6O3 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile
PubChem CID146012083
Molecular FormulaC26H34F2N6O3
Molecular Weight516.59 g/mol
Exact Mass516.27
IUPAC Name2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile
SMILESCc1cc(NC2NN(C3COCC[C@@H]3CC#N)C3CCNC(=O)C23)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C26H34F2N6O3/c1-16-14-18(2-3-19(16)25(36)33-11-7-26(27,28)8-12-33)31-23-22-20(5-10-30-24(22)35)34(32-23)21-15-37-13-6-17(21)4-9-29/h2-3,14,17,20-23,31-32H,4-8,10-13,15H2,1H3,(H,30,35)/t17-,20?,21?,22?,23?/m0/s1
InChIKeyQHVFDFYMFAYYAQ-AOIXWNMRSA-N
XLogP2.25
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile?
The IUPAC name of 2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile (CID 146012083) is 2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile?
The canonical SMILES for 2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile is Cc1cc(NC2NN(C3COCC[C@@H]3CC#N)C3CCNC(=O)C23)ccc1C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of 2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile?
The InChIKey is QHVFDFYMFAYYAQ-AOIXWNMRSA-N. The full InChI is InChI=1S/C26H34F2N6O3/c1-16-14-18(2-3-19(16)25(36)33-11-7-26(27,28)8-12-33)31-23-22-20(5-10-30-24(22)35)34(32-23)21-15-37-13-6-17(21)4-9-29/h2-3,14,17,20-23,31-32H,4-8,10-13,15H2,1H3,(H,30,35)/t17-,20?,21?,22?,23?/m0/s1.
What are the key properties of 2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile?
2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile has a molecular weight of 516.59 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-4-yl]acetonitrile is sourced from PubChem (CID 146012083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).