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

C31H21FN8O2 — CID 136937650

IUPACN-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C31H21FN8O2/c1-42-22-11-18(9-20(32)12-22)23-7-8-34-29-27(23)37-30(38-29)28-24-13-25(35-16-26(24)39-40-28)19-10-21(15-33-14-19)36-31(41)17-5-3-2-4-6-17/h2-16H,1H3,(H,36,41)(H,39,40)(H,34,37,38)
InChIKeyOCTIXPPMJZNAPX-UHFFFAOYSA-N
MW556.56 g/mol
LogP6.03
Rot. Bonds6

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

N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 136937650) has the molecular formula C31H21FN8O2 and a molecular weight of 556.56 g/mol. Its IUPAC name is N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID136937650
Molecular FormulaC31H21FN8O2
Molecular Weight556.56 g/mol
Exact Mass556.18
IUPAC NameN-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C31H21FN8O2/c1-42-22-11-18(9-20(32)12-22)23-7-8-34-29-27(23)37-30(38-29)28-24-13-25(35-16-26(24)39-40-28)19-10-21(15-33-14-19)36-31(41)17-5-3-2-4-6-17/h2-16H,1H3,(H,36,41)(H,39,40)(H,34,37,38)
InChIKeyOCTIXPPMJZNAPX-UHFFFAOYSA-N
XLogP6.03
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 136937650) is N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is COc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)nc23)c1.
What is the InChIKey of N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is OCTIXPPMJZNAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN8O2/c1-42-22-11-18(9-20(32)12-22)23-7-8-34-29-27(23)37-30(38-29)28-24-13-25(35-16-26(24)39-40-28)19-10-21(15-33-14-19)36-31(41)17-5-3-2-4-6-17/h2-16H,1H3,(H,36,41)(H,39,40)(H,34,37,38).
What are the key properties of N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 556.56 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 136937650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).