2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

C25H33F3N6O2 — CID 146011895

IUPAC2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESN#CC[C@@]1(N2NC(Nc3ccc(C(N4CCCC4)C(F)(F)F)cc3)C3C(=O)NCCC32)CCCOC1
InChIInChI=1S/C25H33F3N6O2/c26-25(27,28)21(33-13-1-2-14-33)17-4-6-18(7-5-17)31-22-20-19(8-12-30-23(20)35)34(32-22)24(10-11-29)9-3-15-36-16-24/h4-7,19-22,31-32H,1-3,8-10,12-16H2,(H,30,35)/t19?,20?,21?,22?,24-/m0/s1
InChIKeyHJNQCRNYJACOBK-UDECNIMRSA-N
MW506.57 g/mol
LogP2.91
Rot. Bonds6

About 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (PubChem CID 146011895) has the molecular formula C25H33F3N6O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
PubChem CID146011895
Molecular FormulaC25H33F3N6O2
Molecular Weight506.57 g/mol
Exact Mass506.26
IUPAC Name2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESN#CC[C@@]1(N2NC(Nc3ccc(C(N4CCCC4)C(F)(F)F)cc3)C3C(=O)NCCC32)CCCOC1
InChIInChI=1S/C25H33F3N6O2/c26-25(27,28)21(33-13-1-2-14-33)17-4-6-18(7-5-17)31-22-20-19(8-12-30-23(20)35)34(32-22)24(10-11-29)9-3-15-36-16-24/h4-7,19-22,31-32H,1-3,8-10,12-16H2,(H,30,35)/t19?,20?,21?,22?,24-/m0/s1
InChIKeyHJNQCRNYJACOBK-UDECNIMRSA-N
XLogP2.91
TPSA92.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The IUPAC name of 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (CID 146011895) is 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is N#CC[C@@]1(N2NC(Nc3ccc(C(N4CCCC4)C(F)(F)F)cc3)C3C(=O)NCCC32)CCCOC1.
What is the InChIKey of 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The InChIKey is HJNQCRNYJACOBK-UDECNIMRSA-N. The full InChI is InChI=1S/C25H33F3N6O2/c26-25(27,28)21(33-13-1-2-14-33)17-4-6-18(7-5-17)31-22-20-19(8-12-30-23(20)35)34(32-22)24(10-11-29)9-3-15-36-16-24/h4-7,19-22,31-32H,1-3,8-10,12-16H2,(H,30,35)/t19?,20?,21?,22?,24-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile has a molecular weight of 506.57 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is sourced from PubChem (CID 146011895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).