2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C19H22F2N4O2 — CID 142773187

IUPAC2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCC1CCCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)F)c1C#N
InChIInChI=1S/C19H22F2N4O2/c1-10-3-2-4-25(10)19-13(7-22)12(18(20)21)5-16(23-19)24-8-14-11(6-17(26)27)15(14)9-24/h5,10-11,14-15,18H,2-4,6,8-9H2,1H3,(H,26,27)
InChIKeyFSANLYQNVQEQAR-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.04
Rot. Bonds5

About 2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 142773187) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID142773187
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCC1CCCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)F)c1C#N
InChIInChI=1S/C19H22F2N4O2/c1-10-3-2-4-25(10)19-13(7-22)12(18(20)21)5-16(23-19)24-8-14-11(6-17(26)27)15(14)9-24/h5,10-11,14-15,18H,2-4,6,8-9H2,1H3,(H,26,27)
InChIKeyFSANLYQNVQEQAR-UHFFFAOYSA-N
XLogP3.04
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 142773187) is 2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is CC1CCCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)F)c1C#N.
What is the InChIKey of 2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is FSANLYQNVQEQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-10-3-2-4-25(10)19-13(7-22)12(18(20)21)5-16(23-19)24-8-14-11(6-17(26)27)15(14)9-24/h5,10-11,14-15,18H,2-4,6,8-9H2,1H3,(H,26,27).
What are the key properties of 2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 376.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 142773187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).