1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid

C17H18F2N4O2 — CID 135362162

IUPAC1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(F)F)n1
InChIInChI=1S/C17H18F2N4O2/c1-9-10(2-3-14(20-9)22-5-11-4-12(11)6-22)7-23-8-13(17(24)25)15(21-23)16(18)19/h2-3,8,11-12,16H,4-7H2,1H3,(H,24,25)
InChIKeyJMEOCTCKQIROKH-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.73
Rot. Bonds5

About 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 135362162) has the molecular formula C17H18F2N4O2 and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid
PubChem CID135362162
Molecular FormulaC17H18F2N4O2
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(F)F)n1
InChIInChI=1S/C17H18F2N4O2/c1-9-10(2-3-14(20-9)22-5-11-4-12(11)6-22)7-23-8-13(17(24)25)15(21-23)16(18)19/h2-3,8,11-12,16H,4-7H2,1H3,(H,24,25)
InChIKeyJMEOCTCKQIROKH-UHFFFAOYSA-N
XLogP2.73
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid (CID 135362162) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid is Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(F)F)n1.
What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is JMEOCTCKQIROKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O2/c1-9-10(2-3-14(20-9)22-5-11-4-12(11)6-22)7-23-8-13(17(24)25)15(21-23)16(18)19/h2-3,8,11-12,16H,4-7H2,1H3,(H,24,25).
What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid?
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 348.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 135362162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).