5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile

C21H13ClF3N9O2 — CID 164560198

About 5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 164560198) has the molecular formula C21H13ClF3N9O2 and a molecular weight of 515.84 g/mol. Its IUPAC name is 5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 164560198
• Molecular Formula: C21H13ClF3N9O2
• Molecular Weight: 515.84 g/mol
• Exact Mass: 515.08
• IUPAC Name: 5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: Cn1c(C#N)c(C(F)(F)F)cc(Nc2nc3ncc(Oc4cnn5ccncc45)c(Cl)c3n2C)c1=O
• InChI: InChI=1S/C21H13ClF3N9O2/c1-32-12(6-26)10(21(23,24)25)5-11(19(32)35)30-20-31-18-17(33(20)2)16(22)15(8-28-18)36-14-9-29-34-4-3-27-7-13(14)34/h3-5,7-9H,1-2H3,(H,28,30,31)
• InChIKey: OFGWLJGTQSQEQP-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 127.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.84
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 164560198) is 5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile is Cn1c(C#N)c(C(F)(F)F)cc(Nc2nc3ncc(Oc4cnn5ccncc45)c(Cl)c3n2C)c1=O.

What is the InChIKey of 5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is OFGWLJGTQSQEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N9O2/c1-32-12(6-26)10(21(23,24)25)5-11(19(32)35)30-20-31-18-17(33(20)2)16(22)15(8-28-18)36-14-9-29-34-4-3-27-7-13(14)34/h3-5,7-9H,1-2H3,(H,28,30,31).

What are the key properties of 5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 515.84 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7-chloro-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 164560198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).