N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide

C32H34F3N3O4 — CID 156895974

IUPACN-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(C2=CC(C(C)(C)O)=C(F)C(C)(c3ccc(F)cc3)N2)C2CC2)cc2cc(C)c(F)nc12
InChIInChI=1S/C32H34F3N3O4/c1-17-12-18-13-19(14-24(42-5)26(18)37-28(17)35)29(39)36-16-32(41,21-6-7-21)25-15-23(30(2,3)40)27(34)31(4,38-25)20-8-10-22(33)11-9-20/h8-15,21,38,40-41H,6-7,16H2,1-5H3,(H,36,39)/t31?,32-/m1/s1
InChIKeyRBSNVVUOJXTUME-IADGFXSZSA-N
MW581.64 g/mol
LogP5.10
Rot. Bonds8

About N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide

N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide (PubChem CID 156895974) has the molecular formula C32H34F3N3O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide
PubChem CID156895974
Molecular FormulaC32H34F3N3O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC NameN-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(C2=CC(C(C)(C)O)=C(F)C(C)(c3ccc(F)cc3)N2)C2CC2)cc2cc(C)c(F)nc12
InChIInChI=1S/C32H34F3N3O4/c1-17-12-18-13-19(14-24(42-5)26(18)37-28(17)35)29(39)36-16-32(41,21-6-7-21)25-15-23(30(2,3)40)27(34)31(4,38-25)20-8-10-22(33)11-9-20/h8-15,21,38,40-41H,6-7,16H2,1-5H3,(H,36,39)/t31?,32-/m1/s1
InChIKeyRBSNVVUOJXTUME-IADGFXSZSA-N
XLogP5.10
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide?
The IUPAC name of N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide (CID 156895974) is N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(C2=CC(C(C)(C)O)=C(F)C(C)(c3ccc(F)cc3)N2)C2CC2)cc2cc(C)c(F)nc12.
What is the InChIKey of N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide?
The InChIKey is RBSNVVUOJXTUME-IADGFXSZSA-N. The full InChI is InChI=1S/C32H34F3N3O4/c1-17-12-18-13-19(14-24(42-5)26(18)37-28(17)35)29(39)36-16-32(41,21-6-7-21)25-15-23(30(2,3)40)27(34)31(4,38-25)20-8-10-22(33)11-9-20/h8-15,21,38,40-41H,6-7,16H2,1-5H3,(H,36,39)/t31?,32-/m1/s1.
What are the key properties of N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide?
N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide has a molecular weight of 581.64 g/mol, XLogP of 5.10, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-1H-pyridin-2-yl]-2-hydroxyethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide is sourced from PubChem (CID 156895974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).