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

C18H20F2N4O3 — CID 146392447

IUPAC1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)cc1C(=O)O
InChIInChI=1S/C18H20F2N4O3/c1-10-11(5-24-6-12(17(25)26)15(22-24)9-27-2)3-4-16(21-10)23-7-13-14(8-23)18(13,19)20/h3-4,6,13-14H,5,7-9H2,1-2H3,(H,25,26)
InChIKeyOGHPLYSFLIEALV-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.18
Rot. Bonds6

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

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid (PubChem CID 146392447) has the molecular formula C18H20F2N4O3 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid
PubChem CID146392447
Molecular FormulaC18H20F2N4O3
Molecular Weight378.38 g/mol
Exact Mass378.15
IUPAC Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)cc1C(=O)O
InChIInChI=1S/C18H20F2N4O3/c1-10-11(5-24-6-12(17(25)26)15(22-24)9-27-2)3-4-16(21-10)23-7-13-14(8-23)18(13,19)20/h3-4,6,13-14H,5,7-9H2,1-2H3,(H,25,26)
InChIKeyOGHPLYSFLIEALV-UHFFFAOYSA-N
XLogP2.18
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid (CID 146392447) is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid is COCc1nn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)cc1C(=O)O.
What is the InChIKey of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The InChIKey is OGHPLYSFLIEALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3/c1-10-11(5-24-6-12(17(25)26)15(22-24)9-27-2)3-4-16(21-10)23-7-13-14(8-23)18(13,19)20/h3-4,6,13-14H,5,7-9H2,1-2H3,(H,25,26).
What are the key properties of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid?
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 146392447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).