6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide

C23H21ClF2N6O4 — CID 175304155

IUPAC6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(C2(C(N)=O)CC2(F)F)cc1Nc1cccc(-c2ncc(Cl)cn2)c1OC
InChIInChI=1S/C23H21ClF2N6O4/c1-3-36-32-20(33)14-10-28-17(22(21(27)34)11-23(22,25)26)7-16(14)31-15-6-4-5-13(18(15)35-2)19-29-8-12(24)9-30-19/h4-10H,3,11H2,1-2H3,(H2,27,34)(H,28,31)(H,32,33)
InChIKeyGDKWERMYGGKLCZ-UHFFFAOYSA-N
MW518.91 g/mol
LogP3.39
Rot. Bonds9

About 6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide

6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide (PubChem CID 175304155) has the molecular formula C23H21ClF2N6O4 and a molecular weight of 518.91 g/mol. Its IUPAC name is 6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide
PubChem CID175304155
Molecular FormulaC23H21ClF2N6O4
Molecular Weight518.91 g/mol
Exact Mass518.13
IUPAC Name6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(C2(C(N)=O)CC2(F)F)cc1Nc1cccc(-c2ncc(Cl)cn2)c1OC
InChIInChI=1S/C23H21ClF2N6O4/c1-3-36-32-20(33)14-10-28-17(22(21(27)34)11-23(22,25)26)7-16(14)31-15-6-4-5-13(18(15)35-2)19-29-8-12(24)9-30-19/h4-10H,3,11H2,1-2H3,(H2,27,34)(H,28,31)(H,32,33)
InChIKeyGDKWERMYGGKLCZ-UHFFFAOYSA-N
XLogP3.39
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.91
LogP ≤ 53.39
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
4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxy-6-[[3-fluoro-2-(fluoromethyl)propanoyl]amino]pyridine-3-carboxamide
CID 170281954
6-chloro-N-ethoxy-4-[3-(5-fluoro-2-pyridinyl)-2-methoxyanilino]pyridine-3-carboxamide
CID 163387350
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 163387500
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-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carbohydrazide
CID 134439018
N-[5-(ethylaminocarbamoyl)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-2-pyridinyl]cyclopropanecarboxamide
CID 171532642
4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide
CID 175966216
N-ethoxy-4-[5-fluoro-2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]pyridazine-3-carboxamide
CID 175427899
6-chloro-4-[3-(hydrazinecarbonyl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide;ethane
CID 144625234
4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide
CID 175957147
4-(3-carbamoyl-2-methoxyanilino)-6-(cyclopropanecarbonylamino)-N-ethylpyridine-3-carboxamide
CID 170281200

Frequently Asked Questions

What is the IUPAC name of 6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide?
The IUPAC name of 6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide (CID 175304155) is 6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide.
What is the SMILES notation for 6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide?
The canonical SMILES for 6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide is CCONC(=O)c1cnc(C2(C(N)=O)CC2(F)F)cc1Nc1cccc(-c2ncc(Cl)cn2)c1OC.
What is the InChIKey of 6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide?
The InChIKey is GDKWERMYGGKLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N6O4/c1-3-36-32-20(33)14-10-28-17(22(21(27)34)11-23(22,25)26)7-16(14)31-15-6-4-5-13(18(15)35-2)19-29-8-12(24)9-30-19/h4-10H,3,11H2,1-2H3,(H2,27,34)(H,28,31)(H,32,33).
What are the key properties of 6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide?
6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide has a molecular weight of 518.91 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-carbamoyl-2,2-difluorocyclopropyl)-4-[3-(5-chloropyrimidin-2-yl)-2-methoxyanilino]-N-ethoxypyridine-3-carboxamide is sourced from PubChem (CID 175304155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).