N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine

C28H30F3N7O — CID 171503246

About N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine

N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine (PubChem CID 171503246) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine
• PubChem CID: 171503246
• Molecular Formula: C28H30F3N7O
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.25
• IUPAC Name: N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine
• SMILES: C=C[C@@H](NC1CCCC1)c1nc(C(F)(F)F)cc2c(-c3cccc(C4(Cc5nncn5C)COC4)c3)n[nH]c12
• InChI: InChI=1S/C28H30F3N7O/c1-3-21(33-19-9-4-5-10-19)26-25-20(12-22(34-26)28(29,30)31)24(36-37-25)17-7-6-8-18(11-17)27(14-39-15-27)13-23-35-32-16-38(23)2/h3,6-8,11-12,16,19,21,33H,1,4-5,9-10,13-15H2,2H3,(H,36,37)/t21-/m1/s1
• InChIKey: MQXUVRJUXCKAQG-OAQYLSRUSA-N
• XLogP: 5.04
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine?

The IUPAC name of N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine (CID 171503246) is N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine.

What is the SMILES notation for N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine?

The canonical SMILES for N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine is C=C[C@@H](NC1CCCC1)c1nc(C(F)(F)F)cc2c(-c3cccc(C4(Cc5nncn5C)COC4)c3)n[nH]c12.

What is the InChIKey of N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine?

The InChIKey is MQXUVRJUXCKAQG-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H30F3N7O/c1-3-21(33-19-9-4-5-10-19)26-25-20(12-22(34-26)28(29,30)31)24(36-37-25)17-7-6-8-18(11-17)27(14-39-15-27)13-23-35-32-16-38(23)2/h3,6-8,11-12,16,19,21,33H,1,4-5,9-10,13-15H2,2H3,(H,36,37)/t21-/m1/s1.

What are the key properties of N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine?

N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine has a molecular weight of 537.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]prop-2-enyl]cyclopentanamine is sourced from PubChem (CID 171503246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).