8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

C34H30ClF4N7 — CID 160567688

About 8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 160567688) has the molecular formula C34H30ClF4N7 and a molecular weight of 648.11 g/mol. Its IUPAC name is 8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 160567688
• Molecular Formula: C34H30ClF4N7
• Molecular Weight: 648.11 g/mol
• Exact Mass: 647.22
• IUPAC Name: 8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1N[C@@H](c1ccccc1)C1CC1
• InChI: InChI=1S/C34H30ClF4N7/c1-3-20-17-40-31-25(30(20)43-29(22-9-10-22)21-7-5-4-6-8-21)15-23(16-26(31)35)42-32(24-11-12-28(36)41-19(24)2)27-18-46(45-44-27)33(13-14-33)34(37,38)39/h1,4-8,11-12,15-18,22,29,32,42,44-45H,9-10,13-14H2,2H3,(H,40,43)/t29-,32-/m0/s1
• InChIKey: ODIJDOWSRCHHQB-NYDCQLBNSA-N
• XLogP: 7.69
• TPSA: 77.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.11
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The IUPAC name of 8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 160567688) is 8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

What is the SMILES notation for 8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The canonical SMILES for 8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1N[C@@H](c1ccccc1)C1CC1.

What is the InChIKey of 8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The InChIKey is ODIJDOWSRCHHQB-NYDCQLBNSA-N. The full InChI is InChI=1S/C34H30ClF4N7/c1-3-20-17-40-31-25(30(20)43-29(22-9-10-22)21-7-5-4-6-8-21)15-23(16-26(31)35)42-32(24-11-12-28(36)41-19(24)2)27-18-46(45-44-27)33(13-14-33)34(37,38)39/h1,4-8,11-12,15-18,22,29,32,42,44-45H,9-10,13-14H2,2H3,(H,40,43)/t29-,32-/m0/s1.

What are the key properties of 8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 648.11 g/mol, XLogP of 7.69, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 160567688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).