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

C29H21FN6OS — CID 58344926

IUPACN-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
SMILESNc1ncccc1-c1nc2ccc(-c3ccsc3)nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C29H21FN6OS/c30-21-4-1-3-19(15-21)29(37)33-16-18-6-8-22(9-7-18)36-27(23-5-2-13-32-26(23)31)35-25-11-10-24(34-28(25)36)20-12-14-38-17-20/h1-15,17H,16H2,(H2,31,32)(H,33,37)
InChIKeyNBFUAWPIPCBBTJ-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.86
Rot. Bonds6

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

N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (PubChem CID 58344926) has the molecular formula C29H21FN6OS and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
PubChem CID58344926
Molecular FormulaC29H21FN6OS
Molecular Weight520.59 g/mol
Exact Mass520.15
IUPAC NameN-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
SMILESNc1ncccc1-c1nc2ccc(-c3ccsc3)nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C29H21FN6OS/c30-21-4-1-3-19(15-21)29(37)33-16-18-6-8-22(9-7-18)36-27(23-5-2-13-32-26(23)31)35-25-11-10-24(34-28(25)36)20-12-14-38-17-20/h1-15,17H,16H2,(H2,31,32)(H,33,37)
InChIKeyNBFUAWPIPCBBTJ-UHFFFAOYSA-N
XLogP5.86
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (CID 58344926) is N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is Nc1ncccc1-c1nc2ccc(-c3ccsc3)nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The InChIKey is NBFUAWPIPCBBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN6OS/c30-21-4-1-3-19(15-21)29(37)33-16-18-6-8-22(9-7-18)36-27(23-5-2-13-32-26(23)31)35-25-11-10-24(34-28(25)36)20-12-14-38-17-20/h1-15,17H,16H2,(H2,31,32)(H,33,37).
What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide has a molecular weight of 520.59 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 58344926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).