3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid

C17H18F2N4O2 — CID 156826455

IUPAC3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1cc(C(=O)O)n(C)n1
InChIInChI=1S/C17H18F2N4O2/c1-9-10(5-11-6-14(16(24)25)22(2)21-11)3-4-15(20-9)23-7-12-13(8-23)17(12,18)19/h3-4,6,12-13H,5,7-8H2,1-2H3,(H,24,25)
InChIKeySLFCWPCVJTYQTE-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.11
Rot. Bonds4

About 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid

3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 156826455) has the molecular formula C17H18F2N4O2 and a molecular weight of 348.35 g/mol. Its IUPAC name is 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID156826455
Molecular FormulaC17H18F2N4O2
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1cc(C(=O)O)n(C)n1
InChIInChI=1S/C17H18F2N4O2/c1-9-10(5-11-6-14(16(24)25)22(2)21-11)3-4-15(20-9)23-7-12-13(8-23)17(12,18)19/h3-4,6,12-13H,5,7-8H2,1-2H3,(H,24,25)
InChIKeySLFCWPCVJTYQTE-UHFFFAOYSA-N
XLogP2.11
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-Tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid
CID 162669354
1-Pyridin-2-yl-3-pyridin-3-ylpyrazole-5-carboxylic acid
CID 2999822
6-(4-Methyl-3,5-diphenylpyrazol-1-yl)pyridine-2-carboxylic acid
CID 68329573
7-Cyclopropyl-2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 71683789
6-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 164640368
2-(4-fluorophenyl)-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 7174559
10-Cyclopropyl-2-(4-methylphenyl)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylic acid
CID 19916084
10-cyclopropyl-2-(1,5-dimethyl-1H-pyrazol-4-yl)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylic acid
CID 19916088
10-cyclopropyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylic acid
CID 19916189
10-cyclopropyl-2-(1-ethyl-1H-pyrazol-5-yl)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylic acid
CID 19916259
10-methyl-8-(trifluoromethyl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylic acid
CID 29096584
5-(4-Fluorophenyl)-1-pyridin-2-ylpyrazole-3-carboxylic acid
CID 20116627

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid (CID 156826455) is 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid is Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1cc(C(=O)O)n(C)n1.
What is the InChIKey of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is SLFCWPCVJTYQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O2/c1-9-10(5-11-6-14(16(24)25)22(2)21-11)3-4-15(20-9)23-7-12-13(8-23)17(12,18)19/h3-4,6,12-13H,5,7-8H2,1-2H3,(H,24,25).
What are the key properties of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid?
3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 348.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 156826455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).