2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide

C21H24F2N4O3 — CID 90118561

IUPAC2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide
SMILESCc1cc(Cn2cc3c(C(=O)NC[C@H](C)O)nccc3n2)cc(C)c1OCC(F)F
InChIInChI=1S/C21H24F2N4O3/c1-12-6-15(7-13(2)20(12)30-11-18(22)23)9-27-10-16-17(26-27)4-5-24-19(16)21(29)25-8-14(3)28/h4-7,10,14,18,28H,8-9,11H2,1-3H3,(H,25,29)/t14-/m0/s1
InChIKeyMLHBZUWYABIZGX-AWEZNQCLSA-N
MW418.44 g/mol
LogP2.85
Rot. Bonds8

About 2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide

2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide (PubChem CID 90118561) has the molecular formula C21H24F2N4O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide
PubChem CID90118561
Molecular FormulaC21H24F2N4O3
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Name2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide
SMILESCc1cc(Cn2cc3c(C(=O)NC[C@H](C)O)nccc3n2)cc(C)c1OCC(F)F
InChIInChI=1S/C21H24F2N4O3/c1-12-6-15(7-13(2)20(12)30-11-18(22)23)9-27-10-16-17(26-27)4-5-24-19(16)21(29)25-8-14(3)28/h4-7,10,14,18,28H,8-9,11H2,1-3H3,(H,25,29)/t14-/m0/s1
InChIKeyMLHBZUWYABIZGX-AWEZNQCLSA-N
XLogP2.85
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide?
The IUPAC name of 2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide (CID 90118561) is 2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide.
What is the SMILES notation for 2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide?
The canonical SMILES for 2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide is Cc1cc(Cn2cc3c(C(=O)NC[C@H](C)O)nccc3n2)cc(C)c1OCC(F)F.
What is the InChIKey of 2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide?
The InChIKey is MLHBZUWYABIZGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F2N4O3/c1-12-6-15(7-13(2)20(12)30-11-18(22)23)9-27-10-16-17(26-27)4-5-24-19(16)21(29)25-8-14(3)28/h4-7,10,14,18,28H,8-9,11H2,1-3H3,(H,25,29)/t14-/m0/s1.
What are the key properties of 2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide?
2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide has a molecular weight of 418.44 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]methyl]-N-[(2S)-2-hydroxypropyl]pyrazolo[4,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 90118561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).