N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide

C26H20ClF4N3O4 — CID 134323221

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide
SMILESCOc1ccc(C(O)(CNC(=O)c2cc(OC)c3cccnc3c2)C(F)(F)F)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H20ClF4N3O4/c1-37-20-7-8-22(34-23(20)14-5-6-18(28)17(27)10-14)25(36,26(29,30)31)13-33-24(35)15-11-19-16(4-3-9-32-19)21(12-15)38-2/h3-12,36H,13H2,1-2H3,(H,33,35)
InChIKeyYRNQJFFTVPFAHA-UHFFFAOYSA-N
MW549.91 g/mol
LogP5.29
Rot. Bonds7

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide (PubChem CID 134323221) has the molecular formula C26H20ClF4N3O4 and a molecular weight of 549.91 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide
PubChem CID134323221
Molecular FormulaC26H20ClF4N3O4
Molecular Weight549.91 g/mol
Exact Mass549.11
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide
SMILESCOc1ccc(C(O)(CNC(=O)c2cc(OC)c3cccnc3c2)C(F)(F)F)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H20ClF4N3O4/c1-37-20-7-8-22(34-23(20)14-5-6-18(28)17(27)10-14)25(36,26(29,30)31)13-33-24(35)15-11-19-16(4-3-9-32-19)21(12-15)38-2/h3-12,36H,13H2,1-2H3,(H,33,35)
InChIKeyYRNQJFFTVPFAHA-UHFFFAOYSA-N
XLogP5.29
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.91
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide
CID 139444094
4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide
CID 134323026
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
CID 123645246
N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide
CID 123288495
3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide
CID 159360211
2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-fluoro-3-(methylamino)propan-2-ol
CID 123907216
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide
CID 139444282
N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 156809845
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 134323124
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one
CID 158390301
2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropan-1-amine
CID 163689738
4-(2-fluoroethoxy)-N-[2-fluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]propyl]-3-methoxybenzamide
CID 144795793

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide (CID 134323221) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide is COc1ccc(C(O)(CNC(=O)c2cc(OC)c3cccnc3c2)C(F)(F)F)nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide?
The InChIKey is YRNQJFFTVPFAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N3O4/c1-37-20-7-8-22(34-23(20)14-5-6-18(28)17(27)10-14)25(36,26(29,30)31)13-33-24(35)15-11-19-16(4-3-9-32-19)21(12-15)38-2/h3-12,36H,13H2,1-2H3,(H,33,35).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide has a molecular weight of 549.91 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide is sourced from PubChem (CID 134323221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).