2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide

C31H40F3N3O3 — CID 174363498

IUPAC2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide
SMILESCCCCC(CC)CC(C)(C)c1ccc2c(-c3cc(OC)c(C(=O)NC[C@@H]4C[C@@H]4F)c(OC(F)F)c3)cnn2c1
InChIInChI=1S/C31H40F3N3O3/c1-6-8-9-19(7-2)15-31(3,4)22-10-11-25-23(17-36-37(25)18-22)20-13-26(39-5)28(27(14-20)40-30(33)34)29(38)35-16-21-12-24(21)32/h10-11,13-14,17-19,21,24,30H,6-9,12,15-16H2,1-5H3,(H,35,38)/t19?,21-,24-/m0/s1
InChIKeyUBZUOSSYNUPZGB-VFXOEBCRSA-N
MW559.67 g/mol
LogP7.58
Rot. Bonds14

About 2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide

2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide (PubChem CID 174363498) has the molecular formula C31H40F3N3O3 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide
PubChem CID174363498
Molecular FormulaC31H40F3N3O3
Molecular Weight559.67 g/mol
Exact Mass559.30
IUPAC Name2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide
SMILESCCCCC(CC)CC(C)(C)c1ccc2c(-c3cc(OC)c(C(=O)NC[C@@H]4C[C@@H]4F)c(OC(F)F)c3)cnn2c1
InChIInChI=1S/C31H40F3N3O3/c1-6-8-9-19(7-2)15-31(3,4)22-10-11-25-23(17-36-37(25)18-22)20-13-26(39-5)28(27(14-20)40-30(33)34)29(38)35-16-21-12-24(21)32/h10-11,13-14,17-19,21,24,30H,6-9,12,15-16H2,1-5H3,(H,35,38)/t19?,21-,24-/m0/s1
InChIKeyUBZUOSSYNUPZGB-VFXOEBCRSA-N
XLogP7.58
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate
CID 155727543
4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-(2-fluorocyclopropyl)-6-methoxybenzamide;formonitrile
CID 155727298
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-[6-(2-methyl-1-methylsulfanyloxypropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]benzamide;ethane
CID 155727586
N-[(1R,2S)-2-fluorocyclopropyl]-2-(1-fluoroprop-2-enoxy)-4-[6-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-6-methoxybenzamide
CID 155349758
2-(difluoromethoxy)-N-(2-fluorocyclopropyl)-4-[6-(1-hydroxy-2-methylpropan-2-yl)oxypyrazolo[1,5-a]pyridin-3-yl]-6-methoxybenzamide
CID 155727757
1-[2-(difluoromethoxy)-4-[6-(1,1-dihydroxy-2-methylpropan-2-yl)oxypyrazolo[1,5-a]pyridin-3-yl]-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone
CID 167636752
2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-(2-methyl-1-morpholin-4-ylpropan-2-yl)oxypyrazolo[1,5-a]pyridin-3-yl]benzamide
CID 161123848
4-[6-(1-aminocyclobutyl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-(2-fluorocyclopropyl)-6-methoxybenzamide
CID 155727556
1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile
CID 167712173
2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile
CID 167656907
1-[2-(difluoromethoxy)-4-[6-(1,1-dihydroxy-2-methylpropan-2-yl)oxypyrazolo[1,5-a]pyridin-3-yl]-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropanal;1-[2-(difluoromethoxy)-4-[6-(1-hydroxy-2-methylpropan-2-yl)oxypyrazolo[1,5-a]pyridin-3-yl]-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone
CID 167636750
2-[3-[3-(difluoromethoxy)-5-methoxy-4-prop-1-en-2-ylphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropanenitrile
CID 155727545

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide?
The IUPAC name of 2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide (CID 174363498) is 2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide.
What is the SMILES notation for 2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide?
The canonical SMILES for 2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide is CCCCC(CC)CC(C)(C)c1ccc2c(-c3cc(OC)c(C(=O)NC[C@@H]4C[C@@H]4F)c(OC(F)F)c3)cnn2c1.
What is the InChIKey of 2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide?
The InChIKey is UBZUOSSYNUPZGB-VFXOEBCRSA-N. The full InChI is InChI=1S/C31H40F3N3O3/c1-6-8-9-19(7-2)15-31(3,4)22-10-11-25-23(17-36-37(25)18-22)20-13-26(39-5)28(27(14-20)40-30(33)34)29(38)35-16-21-12-24(21)32/h10-11,13-14,17-19,21,24,30H,6-9,12,15-16H2,1-5H3,(H,35,38)/t19?,21-,24-/m0/s1.
What are the key properties of 2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide?
2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide has a molecular weight of 559.67 g/mol, XLogP of 7.58, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-[6-(4-ethyl-2-methyloctan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-6-methoxybenzamide is sourced from PubChem (CID 174363498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).