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

C29H25F6N3O4 — CID 168823650

IUPAC3-(fluoromethyl)-8-methoxy-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(CF)cnc12
InChIInChI=1S/C29H25F6N3O4/c1-27(2,40)20-11-22(38-25(23(20)32)16-4-6-19(31)7-5-16)28(41,29(33,34)35)14-37-26(39)18-9-17-8-15(12-30)13-36-24(17)21(10-18)42-3/h4-11,13,40-41H,12,14H2,1-3H3,(H,37,39)/t28-/m0/s1
InChIKeyPNXRQQSOYQEZRC-NDEPHWFRSA-N
MW593.52 g/mol
LogP5.46
Rot. Bonds8

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

3-(fluoromethyl)-8-methoxy-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 168823650) has the molecular formula C29H25F6N3O4 and a molecular weight of 593.52 g/mol. Its IUPAC name is 3-(fluoromethyl)-8-methoxy-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 Name3-(fluoromethyl)-8-methoxy-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 CID168823650
Molecular FormulaC29H25F6N3O4
Molecular Weight593.52 g/mol
Exact Mass593.17
IUPAC Name3-(fluoromethyl)-8-methoxy-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(CF)cnc12
InChIInChI=1S/C29H25F6N3O4/c1-27(2,40)20-11-22(38-25(23(20)32)16-4-6-19(31)7-5-16)28(41,29(33,34)35)14-37-26(39)18-9-17-8-15(12-30)13-36-24(17)21(10-18)42-3/h4-11,13,40-41H,12,14H2,1-3H3,(H,37,39)/t28-/m0/s1
InChIKeyPNXRQQSOYQEZRC-NDEPHWFRSA-N
XLogP5.46
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.52
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-8-methoxy-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 3-(fluoromethyl)-8-methoxy-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 168823650) is 3-(fluoromethyl)-8-methoxy-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 3-(fluoromethyl)-8-methoxy-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 3-(fluoromethyl)-8-methoxy-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(CF)cnc12.
What is the InChIKey of 3-(fluoromethyl)-8-methoxy-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 PNXRQQSOYQEZRC-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H25F6N3O4/c1-27(2,40)20-11-22(38-25(23(20)32)16-4-6-19(31)7-5-16)28(41,29(33,34)35)14-37-26(39)18-9-17-8-15(12-30)13-36-24(17)21(10-18)42-3/h4-11,13,40-41H,12,14H2,1-3H3,(H,37,39)/t28-/m0/s1.
What are the key properties of 3-(fluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide?
3-(fluoromethyl)-8-methoxy-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 593.52 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-8-methoxy-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 168823650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).