2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide

C33H32FN9O3S — CID 136937468

IUPAC2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C33H32FN9O3S/c1-47(45,46)38-15-20-9-21(12-23(34)10-20)25-7-8-36-32-30(25)40-33(41-32)31-26-14-27(37-18-28(26)42-43-31)22-13-24(17-35-16-22)39-29(44)11-19-5-3-2-4-6-19/h7-10,12-14,16-19,38H,2-6,11,15H2,1H3,(H,39,44)(H,42,43)(H,36,40,41)
InChIKeyKMOKZGVOJMBEJH-UHFFFAOYSA-N
MW653.74 g/mol
LogP5.72
Rot. Bonds9

About 2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide

2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 136937468) has the molecular formula C33H32FN9O3S and a molecular weight of 653.74 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
PubChem CID136937468
Molecular FormulaC33H32FN9O3S
Molecular Weight653.74 g/mol
Exact Mass653.23
IUPAC Name2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C33H32FN9O3S/c1-47(45,46)38-15-20-9-21(12-23(34)10-20)25-7-8-36-32-30(25)40-33(41-32)31-26-14-27(37-18-28(26)42-43-31)22-13-24(17-35-16-22)39-29(44)11-19-5-3-2-4-6-19/h7-10,12-14,16-19,38H,2-6,11,15H2,1H3,(H,39,44)(H,42,43)(H,36,40,41)
InChIKeyKMOKZGVOJMBEJH-UHFFFAOYSA-N
XLogP5.72
TPSA171.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide (CID 136937468) is 2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide is CS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)[nH]c23)c1.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?
The InChIKey is KMOKZGVOJMBEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN9O3S/c1-47(45,46)38-15-20-9-21(12-23(34)10-20)25-7-8-36-32-30(25)40-33(41-32)31-26-14-27(37-18-28(26)42-43-31)22-13-24(17-35-16-22)39-29(44)11-19-5-3-2-4-6-19/h7-10,12-14,16-19,38H,2-6,11,15H2,1H3,(H,39,44)(H,42,43)(H,36,40,41).
What are the key properties of 2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?
2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 653.74 g/mol, XLogP of 5.72, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 136937468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).