N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide

C32H26FN7O3S — CID 58345140

IUPACN-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1
InChIInChI=1S/C32H26FN7O3S/c1-44(42,43)39-27-10-3-2-8-24(27)26-15-16-28-31(37-26)40(30(38-28)25-9-5-17-35-29(25)34)23-13-11-20(12-14-23)19-36-32(41)21-6-4-7-22(33)18-21/h2-18,39H,19H2,1H3,(H2,34,35)(H,36,41)
InChIKeyXNHZHDRZTPGBHI-UHFFFAOYSA-N
MW607.67 g/mol
LogP5.17
Rot. Bonds8

About N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide

N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (PubChem CID 58345140) has the molecular formula C32H26FN7O3S and a molecular weight of 607.67 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
PubChem CID58345140
Molecular FormulaC32H26FN7O3S
Molecular Weight607.67 g/mol
Exact Mass607.18
IUPAC NameN-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1
InChIInChI=1S/C32H26FN7O3S/c1-44(42,43)39-27-10-3-2-8-24(27)26-15-16-28-31(37-26)40(30(38-28)25-9-5-17-35-29(25)34)23-13-11-20(12-14-23)19-36-32(41)21-6-4-7-22(33)18-21/h2-18,39H,19H2,1H3,(H2,34,35)(H,36,41)
InChIKeyXNHZHDRZTPGBHI-UHFFFAOYSA-N
XLogP5.17
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (CID 58345140) is N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is CS(=O)(=O)Nc1ccccc1-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1.
What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The InChIKey is XNHZHDRZTPGBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN7O3S/c1-44(42,43)39-27-10-3-2-8-24(27)26-15-16-28-31(37-26)40(30(38-28)25-9-5-17-35-29(25)34)23-13-11-20(12-14-23)19-36-32(41)21-6-4-7-22(33)18-21/h2-18,39H,19H2,1H3,(H2,34,35)(H,36,41).
What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide has a molecular weight of 607.67 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-(methanesulfonamido)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 58345140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).