4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide

C21H17Cl2N7O — CID 137412171

IUPAC4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide
SMILESNc1ncc(Cl)c2c1c(-c1ccc(C(=O)Nc3ccccn3)cc1Cl)nn2C1CNC1
InChIInChI=1S/C21H17Cl2N7O/c22-14-7-11(21(31)28-16-3-1-2-6-26-16)4-5-13(14)18-17-19(15(23)10-27-20(17)24)30(29-18)12-8-25-9-12/h1-7,10,12,25H,8-9H2,(H2,24,27)(H,26,28,31)
InChIKeyVMFHZEXHVPGZCV-UHFFFAOYSA-N
MW454.32 g/mol
LogP3.78
Rot. Bonds4

About 4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide

4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide (PubChem CID 137412171) has the molecular formula C21H17Cl2N7O and a molecular weight of 454.32 g/mol. Its IUPAC name is 4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide
PubChem CID137412171
Molecular FormulaC21H17Cl2N7O
Molecular Weight454.32 g/mol
Exact Mass453.09
IUPAC Name4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide
SMILESNc1ncc(Cl)c2c1c(-c1ccc(C(=O)Nc3ccccn3)cc1Cl)nn2C1CNC1
InChIInChI=1S/C21H17Cl2N7O/c22-14-7-11(21(31)28-16-3-1-2-6-26-16)4-5-13(14)18-17-19(15(23)10-27-20(17)24)30(29-18)12-8-25-9-12/h1-7,10,12,25H,8-9H2,(H2,24,27)(H,26,28,31)
InChIKeyVMFHZEXHVPGZCV-UHFFFAOYSA-N
XLogP3.78
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
CID 146524150
tert-butyl (3R)-3-[4-amino-7-chloro-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142749942
4-[4-amino-7-cyano-1-[(3R)-piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide;hydrochloride
CID 142749954
4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521503
4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521396
4-(4-amino-7-anilino-1-piperidin-3-ylpyrazolo[4,5-c]pyridin-3-yl)-N-pyridin-2-ylbenzamide
CID 146524085
4-[4-amino-1-[(3R)-1-tert-butylpiperidin-3-yl]-7-iodopyrazolo[4,5-c]pyridin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
CID 142516009
4-[4-amino-1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
CID 138660362
2-cyclopropyl-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29133038
4-[4-amino-1-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide;hydrochloride
CID 138629232
4-[4-amino-7-cyano-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521314
4-[(2R)-19-amino-7-hydroxy-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-pyridin-2-ylbenzamide
CID 168935185

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide (CID 137412171) is 4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide is Nc1ncc(Cl)c2c1c(-c1ccc(C(=O)Nc3ccccn3)cc1Cl)nn2C1CNC1.
What is the InChIKey of 4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide?
The InChIKey is VMFHZEXHVPGZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N7O/c22-14-7-11(21(31)28-16-3-1-2-6-26-16)4-5-13(14)18-17-19(15(23)10-27-20(17)24)30(29-18)12-8-25-9-12/h1-7,10,12,25H,8-9H2,(H2,24,27)(H,26,28,31).
What are the key properties of 4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide?
4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide has a molecular weight of 454.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(azetidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-3-chloro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 137412171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).