4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide

C23H23ClF2N6O4 — CID 170281954

IUPAC4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(NC(=O)C(CF)CF)cc1Nc1cccc(-c2ncc(Cl)cn2)c1OC
InChIInChI=1S/C23H23ClF2N6O4/c1-3-36-32-23(34)16-12-27-19(31-22(33)13(8-25)9-26)7-18(16)30-17-6-4-5-15(20(17)35-2)21-28-10-14(24)11-29-21/h4-7,10-13H,3,8-9H2,1-2H3,(H,32,34)(H2,27,30,31,33)
InChIKeyHVDKTWUGYYZONI-UHFFFAOYSA-N
MW520.92 g/mol
LogP4.12
Rot. Bonds11

About 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide

4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide (PubChem CID 170281954) has the molecular formula C23H23ClF2N6O4 and a molecular weight of 520.92 g/mol. Its IUPAC name is 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide
PubChem CID170281954
Molecular FormulaC23H23ClF2N6O4
Molecular Weight520.92 g/mol
Exact Mass520.14
IUPAC Name4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(NC(=O)C(CF)CF)cc1Nc1cccc(-c2ncc(Cl)cn2)c1OC
InChIInChI=1S/C23H23ClF2N6O4/c1-3-36-32-23(34)16-12-27-19(31-22(33)13(8-25)9-26)7-18(16)30-17-6-4-5-15(20(17)35-2)21-28-10-14(24)11-29-21/h4-7,10-13H,3,8-9H2,1-2H3,(H,32,34)(H2,27,30,31,33)
InChIKeyHVDKTWUGYYZONI-UHFFFAOYSA-N
XLogP4.12
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.92
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide
CID 163387560
6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide
CID 175304155
6-chloro-N-ethoxy-4-[3-(5-fluoro-2-pyridinyl)-2-methoxyanilino]pyridine-3-carboxamide
CID 163387350
N-[5-(ethylaminocarbamoyl)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-2-pyridinyl]cyclopropanecarboxamide
CID 171532642
6-[(2,5-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[5-fluoro-2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]pyridine-3-carboxamide
CID 167101505
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 163387500
6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carbohydrazide
CID 134439018
6-(hexanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide
CID 170739317
N-[4-[3-(3-dimethylphosphanylphenyl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]-2-methylpropanamide
CID 166171017
2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 162355155
4-(3-carbamoyl-2-methoxyanilino)-6-(cyclopropanecarbonylamino)-N-ethylpyridine-3-carboxamide
CID 170281200
CID 174037173
CID 174037173

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide?
The IUPAC name of 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide (CID 170281954) is 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide is CCONC(=O)c1cnc(NC(=O)C(CF)CF)cc1Nc1cccc(-c2ncc(Cl)cn2)c1OC.
What is the InChIKey of 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide?
The InChIKey is HVDKTWUGYYZONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6O4/c1-3-36-32-23(34)16-12-27-19(31-22(33)13(8-25)9-26)7-18(16)30-17-6-4-5-15(20(17)35-2)21-28-10-14(24)11-29-21/h4-7,10-13H,3,8-9H2,1-2H3,(H,32,34)(H2,27,30,31,33).
What are the key properties of 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide?
4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide has a molecular weight of 520.92 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 170281954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).