2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide

C27H29ClN4O5 — CID 134278759

IUPAC2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
SMILESCOc1ccc(C(=O)N2CCC(NC(=O)c3ccccc3Cl)c3c2cnn3CC2(C)COC2)cc1OC
InChIInChI=1S/C27H29ClN4O5/c1-27(15-37-16-27)14-32-24-20(30-25(33)18-6-4-5-7-19(18)28)10-11-31(21(24)13-29-32)26(34)17-8-9-22(35-2)23(12-17)36-3/h4-9,12-13,20H,10-11,14-16H2,1-3H3,(H,30,33)
InChIKeyDOQVXCRPSNDQFO-UHFFFAOYSA-N
MW525.01 g/mol
LogP4.11
Rot. Bonds7

About 2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide

2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide (PubChem CID 134278759) has the molecular formula C27H29ClN4O5 and a molecular weight of 525.01 g/mol. Its IUPAC name is 2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
PubChem CID134278759
Molecular FormulaC27H29ClN4O5
Molecular Weight525.01 g/mol
Exact Mass524.18
IUPAC Name2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
SMILESCOc1ccc(C(=O)N2CCC(NC(=O)c3ccccc3Cl)c3c2cnn3CC2(C)COC2)cc1OC
InChIInChI=1S/C27H29ClN4O5/c1-27(15-37-16-27)14-32-24-20(30-25(33)18-6-4-5-7-19(18)28)10-11-31(21(24)13-29-32)26(34)17-8-9-22(35-2)23(12-17)36-3/h4-9,12-13,20H,10-11,14-16H2,1-3H3,(H,30,33)
InChIKeyDOQVXCRPSNDQFO-UHFFFAOYSA-N
XLogP4.11
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[4-(3-chloro-4-methoxybenzoyl)-1-cyclopentyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
CID 134278958
2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]benzamide
CID 134278359
N-[4-(3,4-dimethoxybenzoyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]-2-fluorobenzamide
CID 134278979
2-chloro-N-[4-(2-methoxypyridine-4-carbonyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
CID 134278343
2-chloro-N-[1-methyl-4-[6-(trifluoromethyl)pyridine-3-carbonyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
CID 134278902
tert-butyl N-[5-[4-(3,4-dimethoxybenzoyl)-7-[[2-(trifluoromethoxy)benzoyl]amino]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-1-yl]pentyl]carbamate
CID 134607405
2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
CID 134278941
N-[4-(3,4-dimethoxybenzoyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]-1,3-thiazole-2-carboxamide
CID 134278366
N-[4-(3,4-dimethoxybenzoyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]-3-(trifluoromethyl)benzamide
CID 134278968
2-chloro-N-[4-(2,5-dimethylpyrazole-3-carbonyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
CID 134278554
2-chloro-N-[7-chloro-1-(4-methoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]benzamide
CID 134278889
2-chloro-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935229

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide (CID 134278759) is 2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide is COc1ccc(C(=O)N2CCC(NC(=O)c3ccccc3Cl)c3c2cnn3CC2(C)COC2)cc1OC.
What is the InChIKey of 2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide?
The InChIKey is DOQVXCRPSNDQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5/c1-27(15-37-16-27)14-32-24-20(30-25(33)18-6-4-5-7-19(18)28)10-11-31(21(24)13-29-32)26(34)17-8-9-22(35-2)23(12-17)36-3/h4-9,12-13,20H,10-11,14-16H2,1-3H3,(H,30,33).
What are the key properties of 2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide?
2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide has a molecular weight of 525.01 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide is sourced from PubChem (CID 134278759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).