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

C30H30F2N4O4 — CID 156896204

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

N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(3-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxy-3-methylcinnoline-6-carboxamide (PubChem CID 156896204) has the molecular formula C30H30F2N4O4 and a molecular weight of 548.59 g/mol. Its IUPAC name is N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(3-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxy-3-methylcinnoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(3-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxy-3-methylcinnoline-6-carboxamide
• PubChem CID: 156896204
• Molecular Formula: C30H30F2N4O4
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.22
• IUPAC Name: N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(3-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxy-3-methylcinnoline-6-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3cccc(F)c3)n2)C2CC2)cc2cc(C)nnc12
• InChI: InChI=1S/C30H30F2N4O4/c1-16-10-18-11-19(13-23(40-4)26(18)36-35-16)28(37)33-15-30(39,20-8-9-20)24-14-22(29(2,3)38)25(32)27(34-24)17-6-5-7-21(31)12-17/h5-7,10-14,20,38-39H,8-9,15H2,1-4H3,(H,33,37)/t30-/m1/s1
• InChIKey: SJLQAZWYTIJANT-SSEXGKCCSA-N
• XLogP: 4.54
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(3-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxy-3-methylcinnoline-6-carboxamide (CID 156896204) is N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(3-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxy-3-methylcinnoline-6-carboxamide.

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

The canonical SMILES for N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(3-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxy-3-methylcinnoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3cccc(F)c3)n2)C2CC2)cc2cc(C)nnc12.

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

The InChIKey is SJLQAZWYTIJANT-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H30F2N4O4/c1-16-10-18-11-19(13-23(40-4)26(18)36-35-16)28(37)33-15-30(39,20-8-9-20)24-14-22(29(2,3)38)25(32)27(34-24)17-6-5-7-21(31)12-17/h5-7,10-14,20,38-39H,8-9,15H2,1-4H3,(H,33,37)/t30-/m1/s1.

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

N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(3-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxy-3-methylcinnoline-6-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(3-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxy-3-methylcinnoline-6-carboxamide is sourced from PubChem (CID 156896204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).