5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid

C18H22F2N4O2 — CID 163499884

IUPAC5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1CC1=NN(C)C(C(=O)O)C1C
InChIInChI=1S/C18H22F2N4O2/c1-9-14(22-23(3)16(9)17(25)26)6-11-4-5-15(21-10(11)2)24-7-12-13(8-24)18(12,19)20/h4-5,9,12-13,16H,6-8H2,1-3H3,(H,25,26)
InChIKeyCTUVUCZFXRMNKY-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.02
Rot. Bonds4

About 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid

5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid (PubChem CID 163499884) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid
PubChem CID163499884
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1CC1=NN(C)C(C(=O)O)C1C
InChIInChI=1S/C18H22F2N4O2/c1-9-14(22-23(3)16(9)17(25)26)6-11-4-5-15(21-10(11)2)24-7-12-13(8-24)18(12,19)20/h4-5,9,12-13,16H,6-8H2,1-3H3,(H,25,26)
InChIKeyCTUVUCZFXRMNKY-UHFFFAOYSA-N
XLogP2.02
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid (CID 163499884) is 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid is Cc1nc(N2CC3C(C2)C3(F)F)ccc1CC1=NN(C)C(C(=O)O)C1C.
What is the InChIKey of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid?
The InChIKey is CTUVUCZFXRMNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-9-14(22-23(3)16(9)17(25)26)6-11-4-5-15(21-10(11)2)24-7-12-13(8-24)18(12,19)20/h4-5,9,12-13,16H,6-8H2,1-3H3,(H,25,26).
What are the key properties of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid?
5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 163499884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).