6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

C23H16F2N8OS — CID 134456612

IUPAC6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3cccc(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nccs1
InChIInChI=1S/C23H16F2N8OS/c1-34-19-13(23-27-8-9-35-23)5-3-6-14(19)29-15-10-17(30-16-7-2-4-12(11-26)28-16)31-21-18(15)32-22(33-21)20(24)25/h2-10,20H,1H3,(H3,28,29,30,31,32,33)
InChIKeyBVQQXDPTMINGBT-UHFFFAOYSA-N
MW490.50 g/mol
LogP5.78
Rot. Bonds7

About 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134456612) has the molecular formula C23H16F2N8OS and a molecular weight of 490.50 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
PubChem CID134456612
Molecular FormulaC23H16F2N8OS
Molecular Weight490.50 g/mol
Exact Mass490.11
IUPAC Name6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3cccc(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nccs1
InChIInChI=1S/C23H16F2N8OS/c1-34-19-13(23-27-8-9-35-23)5-3-6-14(19)29-15-10-17(30-16-7-2-4-12(11-26)28-16)31-21-18(15)32-22(33-21)20(24)25/h2-10,20H,1H3,(H3,28,29,30,31,32,33)
InChIKeyBVQQXDPTMINGBT-UHFFFAOYSA-N
XLogP5.78
TPSA124.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134456612) is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3cccc(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nccs1.
What is the InChIKey of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The InChIKey is BVQQXDPTMINGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N8OS/c1-34-19-13(23-27-8-9-35-23)5-3-6-14(19)29-15-10-17(30-16-7-2-4-12(11-26)28-16)31-21-18(15)32-22(33-21)20(24)25/h2-10,20H,1H3,(H3,28,29,30,31,32,33).
What are the key properties of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 490.50 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134456612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).