N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide

C28H22ClF7N4O4 — CID 175351664

About N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide

N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide (PubChem CID 175351664) has the molecular formula C28H22ClF7N4O4 and a molecular weight of 646.95 g/mol. Its IUPAC name is N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide
• PubChem CID: 175351664
• Molecular Formula: C28H22ClF7N4O4
• Molecular Weight: 646.95 g/mol
• Exact Mass: 646.12
• IUPAC Name: N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide
• SMILES: COc1cc(C(=O)NC(F)C(O)(c2cc(C(C)(C)O)c(Cl)c(-c3ccc(F)cc3)n2)C(F)F)cc2cc(C(F)(F)F)nnc12
• InChI: InChI=1S/C28H22ClF7N4O4/c1-26(2,42)16-11-18(37-22(20(16)29)12-4-6-15(30)7-5-12)27(43,24(31)32)25(33)38-23(41)14-8-13-10-19(28(34,35)36)39-40-21(13)17(9-14)44-3/h4-11,24-25,42-43H,1-3H3,(H,38,41)
• InChIKey: VSUDEQMZGMBPSM-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.95
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide?

The IUPAC name of N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide (CID 175351664) is N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide.

What is the SMILES notation for N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide?

The canonical SMILES for N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide is COc1cc(C(=O)NC(F)C(O)(c2cc(C(C)(C)O)c(Cl)c(-c3ccc(F)cc3)n2)C(F)F)cc2cc(C(F)(F)F)nnc12.

What is the InChIKey of N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide?

The InChIKey is VSUDEQMZGMBPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF7N4O4/c1-26(2,42)16-11-18(37-22(20(16)29)12-4-6-15(30)7-5-12)27(43,24(31)32)25(33)38-23(41)14-8-13-10-19(28(34,35)36)39-40-21(13)17(9-14)44-3/h4-11,24-25,42-43H,1-3H3,(H,38,41).

What are the key properties of N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide?

N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide has a molecular weight of 646.95 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxamide is sourced from PubChem (CID 175351664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).