methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C27H24ClF4N6O2+ — CID 91291345

IUPACmethyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[N+]1(c2cccc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3-n3ccc(C(F)(F)F)n3)c2)CCC[C@H]1C
InChIInChI=1S/C27H24ClF4N6O2/c1-16-5-4-12-38(16,26(39)40-2)19-7-3-6-17(13-19)20-15-33-25(34-18-8-9-22(29)21(28)14-18)35-24(20)37-11-10-23(36-37)27(30,31)32/h3,6-11,13-16H,4-5,12H2,1-2H3,(H,33,34,35)/q+1/t16-,38?/m1/s1
InChIKeyNGAHRHSKLKTUPP-ALBZFSDYSA-N
MW575.97 g/mol
LogP7.14
Rot. Bonds5

About methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate

methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 91291345) has the molecular formula C27H24ClF4N6O2+ and a molecular weight of 575.97 g/mol. Its IUPAC name is methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID91291345
Molecular FormulaC27H24ClF4N6O2+
Molecular Weight575.97 g/mol
Exact Mass575.16
IUPAC Namemethyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[N+]1(c2cccc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3-n3ccc(C(F)(F)F)n3)c2)CCC[C@H]1C
InChIInChI=1S/C27H24ClF4N6O2/c1-16-5-4-12-38(16,26(39)40-2)19-7-3-6-17(13-19)20-15-33-25(34-18-8-9-22(29)21(28)14-18)35-24(20)37-11-10-23(36-37)27(30,31)32/h3,6-11,13-16H,4-5,12H2,1-2H3,(H,33,34,35)/q+1/t16-,38?/m1/s1
InChIKeyNGAHRHSKLKTUPP-ALBZFSDYSA-N
XLogP7.14
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.97
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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1-{4-[7-Amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl}-3-(3-chlorophenyl)urea
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 91291345) is methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate is COC(=O)[N+]1(c2cccc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3-n3ccc(C(F)(F)F)n3)c2)CCC[C@H]1C.
What is the InChIKey of methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is NGAHRHSKLKTUPP-ALBZFSDYSA-N. The full InChI is InChI=1S/C27H24ClF4N6O2/c1-16-5-4-12-38(16,26(39)40-2)19-7-3-6-17(13-19)20-15-33-25(34-18-8-9-22(29)21(28)14-18)35-24(20)37-11-10-23(36-37)27(30,31)32/h3,6-11,13-16H,4-5,12H2,1-2H3,(H,33,34,35)/q+1/t16-,38?/m1/s1.
What are the key properties of methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 575.97 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 91291345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).