(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one

C27H24ClF5N6O2 — CID 171608568

IUPAC(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
SMILESCn1cnc(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)[C@@H]5C[C@@H]5C(F)(F)F)C4)c3F)C2=O)c1
InChIInChI=1S/C27H24ClF5N6O2/c1-26(16-4-3-5-18(28)21(16)29)11-39(19-10-37(2)12-35-19)25(41)15-7-34-23(22(30)20(15)26)36-13-8-38(9-13)24(40)14-6-17(14)27(31,32)33/h3-5,7,10,12-14,17H,6,8-9,11H2,1-2H3,(H,34,36)/t14-,17+,26-/m1/s1
InChIKeyJIXQCWJLIAUSKZ-HLDDKQQMSA-N
MW594.97 g/mol
LogP4.53
Rot. Bonds5

About (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one

(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one (PubChem CID 171608568) has the molecular formula C27H24ClF5N6O2 and a molecular weight of 594.97 g/mol. Its IUPAC name is (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
PubChem CID171608568
Molecular FormulaC27H24ClF5N6O2
Molecular Weight594.97 g/mol
Exact Mass594.16
IUPAC Name(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
SMILESCn1cnc(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)[C@@H]5C[C@@H]5C(F)(F)F)C4)c3F)C2=O)c1
InChIInChI=1S/C27H24ClF5N6O2/c1-26(16-4-3-5-18(28)21(16)29)11-39(19-10-37(2)12-35-19)25(41)15-7-34-23(22(30)20(15)26)36-13-8-38(9-13)24(40)14-6-17(14)27(31,32)33/h3-5,7,10,12-14,17H,6,8-9,11H2,1-2H3,(H,34,36)/t14-,17+,26-/m1/s1
InChIKeyJIXQCWJLIAUSKZ-HLDDKQQMSA-N
XLogP4.53
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.97
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?
The IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one (CID 171608568) is (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one.
What is the SMILES notation for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?
The canonical SMILES for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one is Cn1cnc(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)[C@@H]5C[C@@H]5C(F)(F)F)C4)c3F)C2=O)c1.
What is the InChIKey of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?
The InChIKey is JIXQCWJLIAUSKZ-HLDDKQQMSA-N. The full InChI is InChI=1S/C27H24ClF5N6O2/c1-26(16-4-3-5-18(28)21(16)29)11-39(19-10-37(2)12-35-19)25(41)15-7-34-23(22(30)20(15)26)36-13-8-38(9-13)24(40)14-6-17(14)27(31,32)33/h3-5,7,10,12-14,17H,6,8-9,11H2,1-2H3,(H,34,36)/t14-,17+,26-/m1/s1.
What are the key properties of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one has a molecular weight of 594.97 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one is sourced from PubChem (CID 171608568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).