N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide

C33H21FN8OS — CID 171496018

IUPACN-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide
SMILESN#Cc1nc2cc(F)cc(C(=O)NCc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)c2s1
InChIInChI=1S/C33H21FN8OS/c34-21-15-24(29-27(16-21)39-28(17-35)44-29)33(43)38-18-19-8-10-22(11-9-19)42-31(23-7-4-14-37-30(23)36)41-26-13-12-25(40-32(26)42)20-5-2-1-3-6-20/h1-16H,18H2,(H2,36,37)(H,38,43)
InChIKeyUIDGUBSUAPZYDV-UHFFFAOYSA-N
MW596.65 g/mol
LogP6.28
Rot. Bonds6

About N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide

N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide (PubChem CID 171496018) has the molecular formula C33H21FN8OS and a molecular weight of 596.65 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide
PubChem CID171496018
Molecular FormulaC33H21FN8OS
Molecular Weight596.65 g/mol
Exact Mass596.15
IUPAC NameN-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide
SMILESN#Cc1nc2cc(F)cc(C(=O)NCc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)c2s1
InChIInChI=1S/C33H21FN8OS/c34-21-15-24(29-27(16-21)39-28(17-35)44-29)33(43)38-18-19-8-10-22(11-9-19)42-31(23-7-4-14-37-30(23)36)41-26-13-12-25(40-32(26)42)20-5-2-1-3-6-20/h1-16H,18H2,(H2,36,37)(H,38,43)
InChIKeyUIDGUBSUAPZYDV-UHFFFAOYSA-N
XLogP6.28
TPSA135.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide with MolForge

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Related Compounds

4-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide
CID 171599294
N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-5-cyanopyridine-3-carboxamide;ethane
CID 171496035
N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
CID 58344965
N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
CID 58344926
6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile
CID 171496011
N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(Z)-N'-hydrazinylcarbamimidoyl]benzamide
CID 176947959
[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 169175454
N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]amino]benzamide
CID 176947939
N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-cyanopyridine-2-carboxamide
CID 171494297
N-[[4-[2-(2-amino-3-pyridinyl)-5-(3H-inden-5-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
CID 58345044
N-[[4-[2-(2-amino-3-pyridinyl)-5,6-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide
CID 58344978
N-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]benzamide
CID 58345295

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide (CID 171496018) is N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide is N#Cc1nc2cc(F)cc(C(=O)NCc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)c2s1.
What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide?
The InChIKey is UIDGUBSUAPZYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21FN8OS/c34-21-15-24(29-27(16-21)39-28(17-35)44-29)33(43)38-18-19-8-10-22(11-9-19)42-31(23-7-4-14-37-30(23)36)41-26-13-12-25(40-32(26)42)20-5-2-1-3-6-20/h1-16H,18H2,(H2,36,37)(H,38,43).
What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide?
N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide has a molecular weight of 596.65 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-5-fluoro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 171496018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).