N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide

C23H22F3N7O3 — CID 149045180

About N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide

N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 149045180) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide
• PubChem CID: 149045180
• Molecular Formula: C23H22F3N7O3
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide
• SMILES: CCn1cc(C(F)(F)F)c(C(=O)Nc2cccc(Oc3ccc4nc(NC(O)C5CC5)nn4c3)c2)n1
• InChI: InChI=1S/C23H22F3N7O3/c1-2-32-12-17(23(24,25)26)19(30-32)21(35)27-14-4-3-5-15(10-14)36-16-8-9-18-28-22(31-33(18)11-16)29-20(34)13-6-7-13/h3-5,8-13,20,34H,2,6-7H2,1H3,(H,27,35)(H,29,31)
• InChIKey: QIJITWMTOBFGHG-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 118.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide (CID 149045180) is N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide is CCn1cc(C(F)(F)F)c(C(=O)Nc2cccc(Oc3ccc4nc(NC(O)C5CC5)nn4c3)c2)n1.

What is the InChIKey of N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide?

The InChIKey is QIJITWMTOBFGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-2-32-12-17(23(24,25)26)19(30-32)21(35)27-14-4-3-5-15(10-14)36-16-8-9-18-28-22(31-33(18)11-16)29-20(34)13-6-7-13/h3-5,8-13,20,34H,2,6-7H2,1H3,(H,27,35)(H,29,31).

What are the key properties of N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide?

N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]phenyl]-1-ethyl-4-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 149045180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).