NJRMGLXZGFFENL-UHFFFAOYSA-N

C₃₄H₃₆F₃N₉O₃ — CID 123910998

About NJRMGLXZGFFENL-UHFFFAOYSA-N

NJRMGLXZGFFENL-UHFFFAOYSA-N (PubChem CID 123910998) has the molecular formula C₃₄H₃₆F₃N₉O₃ and a molecular weight of 675.72 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: NJRMGLXZGFFENL-UHFFFAOYSA-N
• PubChem CID: 123910998
• Molecular Formula: C₃₄H₃₆F₃N₉O₃
• Molecular Weight: 675.72 g/mol
• Exact Mass: 675.29
• IUPAC Name: tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate
• SMILES: Cc1c(-c2ccnn2-c2ccc(N)cc2)cn2nc(NC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)nc2c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C34H36F3N9O3/c1-20-26(27-12-15-39-46(27)25-10-8-23(38)9-11-25)19-45-29(28(20)21-6-5-7-22(18-21)34(35,36)37)41-30(43-45)42-31(47)40-24-13-16-44(17-14-24)32(48)49-33(2,3)4/h5-12,15,18-19,24H,13-14,16-17,38H2,1-4H3,(H2,40,42,43,47)
• InChIKey: NJRMGLXZGFFENL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 144.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.72
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of NJRMGLXZGFFENL-UHFFFAOYSA-N?

The IUPAC name of NJRMGLXZGFFENL-UHFFFAOYSA-N (CID 123910998) is tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate.

What is the SMILES notation for NJRMGLXZGFFENL-UHFFFAOYSA-N?

The canonical SMILES for NJRMGLXZGFFENL-UHFFFAOYSA-N is Cc1c(-c2ccnn2-c2ccc(N)cc2)cn2nc(NC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)nc2c1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of NJRMGLXZGFFENL-UHFFFAOYSA-N?

The InChIKey is NJRMGLXZGFFENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N9O3/c1-20-26(27-12-15-39-46(27)25-10-8-23(38)9-11-25)19-45-29(28(20)21-6-5-7-22(18-21)34(35,36)37)41-30(43-45)42-31(47)40-24-13-16-44(17-14-24)32(48)49-33(2,3)4/h5-12,15,18-19,24H,13-14,16-17,38H2,1-4H3,(H2,40,42,43,47).

What are the key properties of NJRMGLXZGFFENL-UHFFFAOYSA-N?

NJRMGLXZGFFENL-UHFFFAOYSA-N has a molecular weight of 675.72 g/mol, XLogP of 6.68, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for NJRMGLXZGFFENL-UHFFFAOYSA-N is sourced from PubChem (CID 123910998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123910998 — identifiers, structure, computed properties (public domain)

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