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

C29H26F5N3O4 — CID 168823525

IUPAC8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)cnc12
InChIInChI=1S/C29H26F5N3O4/c1-15-9-17-10-18(11-21(41-4)24(17)35-13-15)26(38)36-14-28(40,29(32,33)34)22-12-20(27(2,3)39)23(31)25(37-22)16-5-7-19(30)8-6-16/h5-13,39-40H,14H2,1-4H3,(H,36,38)/t28-/m0/s1
InChIKeyBPCWMKGIUPPALF-NDEPHWFRSA-N
MW575.53 g/mol
LogP5.30
Rot. Bonds7

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

8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide (PubChem CID 168823525) has the molecular formula C29H26F5N3O4 and a molecular weight of 575.53 g/mol. Its IUPAC name is 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
PubChem CID168823525
Molecular FormulaC29H26F5N3O4
Molecular Weight575.53 g/mol
Exact Mass575.18
IUPAC Name8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)cnc12
InChIInChI=1S/C29H26F5N3O4/c1-15-9-17-10-18(11-21(41-4)24(17)35-13-15)26(38)36-14-28(40,29(32,33)34)22-12-20(27(2,3)39)23(31)25(37-22)16-5-7-19(30)8-6-16/h5-13,39-40H,14H2,1-4H3,(H,36,38)/t28-/m0/s1
InChIKeyBPCWMKGIUPPALF-NDEPHWFRSA-N
XLogP5.30
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.53
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide?
The IUPAC name of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide (CID 168823525) is 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide.
What is the SMILES notation for 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide?
The canonical SMILES for 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)cnc12.
What is the InChIKey of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide?
The InChIKey is BPCWMKGIUPPALF-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H26F5N3O4/c1-15-9-17-10-18(11-21(41-4)24(17)35-13-15)26(38)36-14-28(40,29(32,33)34)22-12-20(27(2,3)39)23(31)25(37-22)16-5-7-19(30)8-6-16/h5-13,39-40H,14H2,1-4H3,(H,36,38)/t28-/m0/s1.
What are the key properties of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide?
8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide has a molecular weight of 575.53 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide is sourced from PubChem (CID 168823525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).