4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C22H18ClF3N6O — CID 122458496

About 4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458496) has the molecular formula C22H18ClF3N6O and a molecular weight of 474.87 g/mol. Its IUPAC name is 4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 122458496
• Molecular Formula: C22H18ClF3N6O
• Molecular Weight: 474.87 g/mol
• Exact Mass: 474.12
• IUPAC Name: 4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: Cc1nn(Cc2cc3n(n2)CCC3)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
• InChI: InChI=1S/C22H18ClF3N6O/c1-12-18-19(23)17(21(33)28-14-6-4-13(5-7-14)22(24,25)26)10-27-20(18)32(29-12)11-15-9-16-3-2-8-31(16)30-15/h4-7,9-10H,2-3,8,11H2,1H3,(H,28,33)
• InChIKey: MSNQARPCAWLJBP-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.87
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458496) is 4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(Cc2cc3n(n2)CCC3)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.

What is the InChIKey of 4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is MSNQARPCAWLJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O/c1-12-18-19(23)17(21(33)28-14-6-4-13(5-7-14)22(24,25)26)10-27-20(18)32(29-12)11-15-9-16-3-2-8-31(16)30-15/h4-7,9-10H,2-3,8,11H2,1H3,(H,28,33).

What are the key properties of 4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 474.87 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).