methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate

C27H24ClF4N7O4 — CID 59353195

IUPACmethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cn(CCN2CCOCC2)c1=O
InChIInChI=1S/C27H24ClF4N7O4/c1-42-25(41)18-12-16(15-38(24(18)40)7-6-37-8-10-43-11-9-37)19-14-33-26(34-17-2-3-21(29)20(28)13-17)35-23(19)39-5-4-22(36-39)27(30,31)32/h2-5,12-15H,6-11H2,1H3,(H,33,34,35)
InChIKeyWMYIHJCHGKFSAD-UHFFFAOYSA-N
MW621.98 g/mol
LogP4.16
Rot. Bonds8

About methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate

methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate (PubChem CID 59353195) has the molecular formula C27H24ClF4N7O4 and a molecular weight of 621.98 g/mol. Its IUPAC name is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate
PubChem CID59353195
Molecular FormulaC27H24ClF4N7O4
Molecular Weight621.98 g/mol
Exact Mass621.15
IUPAC Namemethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cn(CCN2CCOCC2)c1=O
InChIInChI=1S/C27H24ClF4N7O4/c1-42-25(41)18-12-16(15-38(24(18)40)7-6-37-8-10-43-11-9-37)19-14-33-26(34-17-2-3-21(29)20(28)13-17)35-23(19)39-5-4-22(36-39)27(30,31)32/h2-5,12-15H,6-11H2,1H3,(H,33,34,35)
InChIKeyWMYIHJCHGKFSAD-UHFFFAOYSA-N
XLogP4.16
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.98
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate (CID 59353195) is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cn(CCN2CCOCC2)c1=O.
What is the InChIKey of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate?
The InChIKey is WMYIHJCHGKFSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4N7O4/c1-42-25(41)18-12-16(15-38(24(18)40)7-6-37-8-10-43-11-9-37)19-14-33-26(34-17-2-3-21(29)20(28)13-17)35-23(19)39-5-4-22(36-39)27(30,31)32/h2-5,12-15H,6-11H2,1H3,(H,33,34,35).
What are the key properties of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate?
methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate has a molecular weight of 621.98 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 59353195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).