N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylcinnoline-6-carboxamide

C28H24ClF5N4O4 — CID 156896042

About N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylcinnoline-6-carboxamide

N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylcinnoline-6-carboxamide (PubChem CID 156896042) has the molecular formula C28H24ClF5N4O4 and a molecular weight of 610.97 g/mol. Its IUPAC name is N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylcinnoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylcinnoline-6-carboxamide
• PubChem CID: 156896042
• Molecular Formula: C28H24ClF5N4O4
• Molecular Weight: 610.97 g/mol
• Exact Mass: 610.14
• IUPAC Name: N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylcinnoline-6-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2nc(-c3ccc(F)cc3)c(Cl)c(C(C)(C)O)c2F)C(F)(F)F)cc2cc(C)nnc12
• InChI: InChI=1S/C28H24ClF5N4O4/c1-13-9-15-10-16(11-18(42-4)22(15)38-37-13)25(39)35-12-27(41,28(32,33)34)24-21(31)19(26(2,3)40)20(29)23(36-24)14-5-7-17(30)8-6-14/h5-11,40-41H,12H2,1-4H3,(H,35,39)/t27-/m0/s1
• InChIKey: VJJLYRROJYCMCR-MHZLTWQESA-N
• XLogP: 5.35
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.97
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylcinnoline-6-carboxamide (CID 156896042) is N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylcinnoline-6-carboxamide.

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

The canonical SMILES for N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylcinnoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2nc(-c3ccc(F)cc3)c(Cl)c(C(C)(C)O)c2F)C(F)(F)F)cc2cc(C)nnc12.

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

The InChIKey is VJJLYRROJYCMCR-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24ClF5N4O4/c1-13-9-15-10-16(11-18(42-4)22(15)38-37-13)25(39)35-12-27(41,28(32,33)34)24-21(31)19(26(2,3)40)20(29)23(36-24)14-5-7-17(30)8-6-14/h5-11,40-41H,12H2,1-4H3,(H,35,39)/t27-/m0/s1.

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

N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylcinnoline-6-carboxamide has a molecular weight of 610.97 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylcinnoline-6-carboxamide is sourced from PubChem (CID 156896042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).