N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine

C20H17ClF6N8 — CID 57486811

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine (PubChem CID 57486811) has the molecular formula C20H17ClF6N8 and a molecular weight of 518.85 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine
• PubChem CID: 57486811
• Molecular Formula: C20H17ClF6N8
• Molecular Weight: 518.85 g/mol
• Exact Mass: 518.12
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine
• SMILES: Cc1nn(C)c2nc(Cl)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)cc12
• InChI: InChI=1S/C20H17ClF6N8/c1-10-15-6-12(16(21)28-17(15)33(2)30-10)9-35(18-29-32-34(3)31-18)8-11-4-13(19(22,23)24)7-14(5-11)20(25,26)27/h4-7H,8-9H2,1-3H3
• InChIKey: UMBHFCITBNWQDQ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 77.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.85
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine (CID 57486811) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine is Cc1nn(C)c2nc(Cl)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)cc12.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine?

The InChIKey is UMBHFCITBNWQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF6N8/c1-10-15-6-12(16(21)28-17(15)33(2)30-10)9-35(18-29-32-34(3)31-18)8-11-4-13(19(22,23)24)7-14(5-11)20(25,26)27/h4-7H,8-9H2,1-3H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine has a molecular weight of 518.85 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 57486811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).