5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile

C17H19F2N3O — CID 166839494

IUPAC5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile
SMILESCC1(C(F)F)CCCC2CC[C@@H](c3cncc(C#N)c3)N2C1=O
InChIInChI=1S/C17H19F2N3O/c1-17(15(18)19)6-2-3-13-4-5-14(22(13)16(17)23)12-7-11(8-20)9-21-10-12/h7,9-10,13-15H,2-6H2,1H3/t13?,14-,17?/m0/s1
InChIKeyYCZGFTOSQSFYQI-UUCFBXCCSA-N
MW319.35 g/mol
LogP3.44
Rot. Bonds2

About 5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile

5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile (PubChem CID 166839494) has the molecular formula C17H19F2N3O and a molecular weight of 319.35 g/mol. Its IUPAC name is 5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile
PubChem CID166839494
Molecular FormulaC17H19F2N3O
Molecular Weight319.35 g/mol
Exact Mass319.15
IUPAC Name5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile
SMILESCC1(C(F)F)CCCC2CC[C@@H](c3cncc(C#N)c3)N2C1=O
InChIInChI=1S/C17H19F2N3O/c1-17(15(18)19)6-2-3-13-4-5-14(22(13)16(17)23)12-7-11(8-20)9-21-10-12/h7,9-10,13-15H,2-6H2,1H3/t13?,14-,17?/m0/s1
InChIKeyYCZGFTOSQSFYQI-UUCFBXCCSA-N
XLogP3.44
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile (CID 166839494) is 5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile is CC1(C(F)F)CCCC2CC[C@@H](c3cncc(C#N)c3)N2C1=O.
What is the InChIKey of 5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile?
The InChIKey is YCZGFTOSQSFYQI-UUCFBXCCSA-N. The full InChI is InChI=1S/C17H19F2N3O/c1-17(15(18)19)6-2-3-13-4-5-14(22(13)16(17)23)12-7-11(8-20)9-21-10-12/h7,9-10,13-15H,2-6H2,1H3/t13?,14-,17?/m0/s1.
What are the key properties of 5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile?
5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile has a molecular weight of 319.35 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 166839494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).