N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide

C26H20ClF4N3O2 — CID 139444094

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide
SMILESCOc1ccc(C(C)(CNC(=O)c2ccc3ncccc3c2)C(F)(F)F)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H20ClF4N3O2/c1-25(26(29,30)31,14-33-24(35)17-6-8-20-15(12-17)4-3-11-32-20)22-10-9-21(36-2)23(34-22)16-5-7-19(28)18(27)13-16/h3-13H,14H2,1-2H3,(H,33,35)
InChIKeyIIRBRYINUPCNRZ-UHFFFAOYSA-N
MW517.91 g/mol
LogP6.35
Rot. Bonds6

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide (PubChem CID 139444094) has the molecular formula C26H20ClF4N3O2 and a molecular weight of 517.91 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide
PubChem CID139444094
Molecular FormulaC26H20ClF4N3O2
Molecular Weight517.91 g/mol
Exact Mass517.12
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide
SMILESCOc1ccc(C(C)(CNC(=O)c2ccc3ncccc3c2)C(F)(F)F)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H20ClF4N3O2/c1-25(26(29,30)31,14-33-24(35)17-6-8-20-15(12-17)4-3-11-32-20)22-10-9-21(36-2)23(34-22)16-5-7-19(28)18(27)13-16/h3-13H,14H2,1-2H3,(H,33,35)
InChIKeyIIRBRYINUPCNRZ-UHFFFAOYSA-N
XLogP6.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.91
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide
CID 134323221
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-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
CID 123645246
2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropan-1-amine
CID 163689738
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
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
4-(2-fluoroethoxy)-N-[2-fluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]propyl]-3-methoxybenzamide
CID 144795793
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide
CID 139444309
N-[(2,6-dimethoxyphenyl)methyl]quinoline-6-carboxamide
CID 59192099
2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-fluoro-3-(methylamino)propan-2-ol
CID 123907216
N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 134323502
N-[2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 166667153

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-methylpropyl]quinoline-6-carboxamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide (CID 139444094) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide is COc1ccc(C(C)(CNC(=O)c2ccc3ncccc3c2)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-methylpropyl]quinoline-6-carboxamide?
The InChIKey is IIRBRYINUPCNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N3O2/c1-25(26(29,30)31,14-33-24(35)17-6-8-20-15(12-17)4-3-11-32-20)22-10-9-21(36-2)23(34-22)16-5-7-19(28)18(27)13-16/h3-13H,14H2,1-2H3,(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-methylpropyl]quinoline-6-carboxamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide has a molecular weight of 517.91 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylpropyl]quinoline-6-carboxamide is sourced from PubChem (CID 139444094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).