3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid

C17H20F2N4O3 — CID 156826099

IUPAC3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1nc(N2CC(C)C(F)(F)C2)ccc1C(O)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C17H20F2N4O3/c1-9-7-23(8-17(9,18)19)14-5-4-11(10(2)20-14)15(24)12-6-13(16(25)26)22(3)21-12/h4-6,9,15,24H,7-8H2,1-3H3,(H,25,26)
InChIKeyKYUOCPGWJQZMKR-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.99
Rot. Bonds4

About 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid

3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 156826099) has the molecular formula C17H20F2N4O3 and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID156826099
Molecular FormulaC17H20F2N4O3
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1nc(N2CC(C)C(F)(F)C2)ccc1C(O)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C17H20F2N4O3/c1-9-7-23(8-17(9,18)19)14-5-4-11(10(2)20-14)15(24)12-6-13(16(25)26)22(3)21-12/h4-6,9,15,24H,7-8H2,1-3H3,(H,25,26)
InChIKeyKYUOCPGWJQZMKR-UHFFFAOYSA-N
XLogP1.99
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid (CID 156826099) is 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid is Cc1nc(N2CC(C)C(F)(F)C2)ccc1C(O)c1cc(C(=O)O)n(C)n1.
What is the InChIKey of 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is KYUOCPGWJQZMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3/c1-9-7-23(8-17(9,18)19)14-5-4-11(10(2)20-14)15(24)12-6-13(16(25)26)22(3)21-12/h4-6,9,15,24H,7-8H2,1-3H3,(H,25,26).
What are the key properties of 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid?
3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 156826099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).