3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide

C33H34F2N4O4 — CID 156896001

About 3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide

3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide (PubChem CID 156896001) has the molecular formula C33H34F2N4O4 and a molecular weight of 588.66 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide
• PubChem CID: 156896001
• Molecular Formula: C33H34F2N4O4
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.25
• IUPAC Name: 3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide
• SMILES: CCC(C)(O)c1cc([C@@](O)(CNC(=O)c2cc(OC)c3nnc(C4CC4)cc3c2)C2CC2)nc(-c2ccc(F)cc2)c1F
• InChI: InChI=1S/C33H34F2N4O4/c1-4-32(2,41)24-16-27(37-30(28(24)35)19-7-11-23(34)12-8-19)33(42,22-9-10-22)17-36-31(40)21-13-20-14-25(18-5-6-18)38-39-29(20)26(15-21)43-3/h7-8,11-16,18,22,41-42H,4-6,9-10,17H2,1-3H3,(H,36,40)/t32?,33-/m1/s1
• InChIKey: QLBQGPFIWGGBMU-ZHZZGXISSA-N
• XLogP: 5.50
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide?

The IUPAC name of 3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide (CID 156896001) is 3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide.

What is the SMILES notation for 3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide?

The canonical SMILES for 3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide is CCC(C)(O)c1cc([C@@](O)(CNC(=O)c2cc(OC)c3nnc(C4CC4)cc3c2)C2CC2)nc(-c2ccc(F)cc2)c1F.

What is the InChIKey of 3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide?

The InChIKey is QLBQGPFIWGGBMU-ZHZZGXISSA-N. The full InChI is InChI=1S/C33H34F2N4O4/c1-4-32(2,41)24-16-27(37-30(28(24)35)19-7-11-23(34)12-8-19)33(42,22-9-10-22)17-36-31(40)21-13-20-14-25(18-5-6-18)38-39-29(20)26(15-21)43-3/h7-8,11-16,18,22,41-42H,4-6,9-10,17H2,1-3H3,(H,36,40)/t32?,33-/m1/s1.

What are the key properties of 3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide?

3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide has a molecular weight of 588.66 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxybutan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide is sourced from PubChem (CID 156896001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).