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

C32H23F2N9O3S — CID 136946067

IUPACN-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCS(=O)(=O)NCC1=CC(=CC(=C1)F)C2=C3C(=NC=C2)NC(=N3)C4=NNC5=NC=C(C(=C45)F)C6=CC(=CN=C6)NC(=O)C7=CC=CC=C7
InChIInChI=1S/C32H23F2N9O3S/c1-47(45,46)38-13-17-9-19(11-21(33)10-17)23-7-8-36-30-27(23)40-31(41-30)28-25-26(34)24(16-37-29(25)43-42-28)20-12-22(15-35-14-20)39-32(44)18-5-3-2-4-6-18/h2-12,14-16,38H,13H2,1H3,(H,39,44)(H,36,40,41)(H,37,42,43)
InChIKeyPQZWKRAUCDGZKH-UHFFFAOYSA-N
MW651.60 g/mol
LogP3.50
Rot. Bonds8

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

N-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 136946067) has the molecular formula C32H23F2N9O3S and a molecular weight of 651.60 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID136946067
Molecular FormulaC32H23F2N9O3S
Molecular Weight651.60 g/mol
Exact Mass651.16
IUPAC NameN-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCS(=O)(=O)NCC1=CC(=CC(=C1)F)C2=C3C(=NC=C2)NC(=N3)C4=NNC5=NC=C(C(=C45)F)C6=CC(=CN=C6)NC(=O)C7=CC=CC=C7
InChIInChI=1S/C32H23F2N9O3S/c1-47(45,46)38-13-17-9-19(11-21(33)10-17)23-7-8-36-30-27(23)40-31(41-30)28-25-26(34)24(16-37-29(25)43-42-28)20-12-22(15-35-14-20)39-32(44)18-5-3-2-4-6-18/h2-12,14-16,38H,13H2,1H3,(H,39,44)(H,36,40,41)(H,37,42,43)
InChIKeyPQZWKRAUCDGZKH-UHFFFAOYSA-N
XLogP3.50
TPSA180.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity1190

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.60
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (CID 136946067) is N-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is CS(=O)(=O)NCC1=CC(=CC(=C1)F)C2=C3C(=NC=C2)NC(=N3)C4=NNC5=NC=C(C(=C45)F)C6=CC(=CN=C6)NC(=O)C7=CC=CC=C7.
What is the InChIKey of N-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is PQZWKRAUCDGZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F2N9O3S/c1-47(45,46)38-13-17-9-19(11-21(33)10-17)23-7-8-36-30-27(23)40-31(41-30)28-25-26(34)24(16-37-29(25)43-42-28)20-12-22(15-35-14-20)39-32(44)18-5-3-2-4-6-18/h2-12,14-16,38H,13H2,1H3,(H,39,44)(H,36,40,41)(H,37,42,43).
What are the key properties of N-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 651.60 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-fluoro-3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 136946067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).