2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide

C21H24F2N4O3 — CID 90118695

IUPAC2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide
SMILESCc1cc(Cn2cc3c(C(=O)NCCCO)nccc3n2)ccc1OCC(C)(F)F
InChIInChI=1S/C21H24F2N4O3/c1-14-10-15(4-5-18(14)30-13-21(2,22)23)11-27-12-16-17(26-27)6-8-24-19(16)20(29)25-7-3-9-28/h4-6,8,10,12,28H,3,7,9,11,13H2,1-2H3,(H,25,29)
InChIKeyBUMJSIJOTLHHDV-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.93
Rot. Bonds9

About 2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide

2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide (PubChem CID 90118695) has the molecular formula C21H24F2N4O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide
PubChem CID90118695
Molecular FormulaC21H24F2N4O3
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Name2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide
SMILESCc1cc(Cn2cc3c(C(=O)NCCCO)nccc3n2)ccc1OCC(C)(F)F
InChIInChI=1S/C21H24F2N4O3/c1-14-10-15(4-5-18(14)30-13-21(2,22)23)11-27-12-16-17(26-27)6-8-24-19(16)20(29)25-7-3-9-28/h4-6,8,10,12,28H,3,7,9,11,13H2,1-2H3,(H,25,29)
InChIKeyBUMJSIJOTLHHDV-UHFFFAOYSA-N
XLogP2.93
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide?
The IUPAC name of 2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide (CID 90118695) is 2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide.
What is the SMILES notation for 2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide?
The canonical SMILES for 2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide is Cc1cc(Cn2cc3c(C(=O)NCCCO)nccc3n2)ccc1OCC(C)(F)F.
What is the InChIKey of 2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide?
The InChIKey is BUMJSIJOTLHHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O3/c1-14-10-15(4-5-18(14)30-13-21(2,22)23)11-27-12-16-17(26-27)6-8-24-19(16)20(29)25-7-3-9-28/h4-6,8,10,12,28H,3,7,9,11,13H2,1-2H3,(H,25,29).
What are the key properties of 2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide?
2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide has a molecular weight of 418.44 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-difluoropropoxy)-3-methylphenyl]methyl]-N-(3-hydroxypropyl)pyrazolo[4,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 90118695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).