(14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid

C31H26ClF4N3O4 — CID 90060487

IUPAC(14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid
SMILESCC1CCC[C@H](N2CCC(c3c(C(F)(F)F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(C(=O)O)cc2NC1=O
InChIInChI=1S/C31H26ClF4N3O4/c1-16-3-2-4-25(24-13-17(9-11-37-24)20-6-5-19(30(42)43)14-23(20)38-29(16)41)39-12-10-18(15-26(39)40)27-21(31(34,35)36)7-8-22(32)28(27)33/h5-9,11,13-16,25H,2-4,10,12H2,1H3,(H,38,41)(H,42,43)/t16?,25-/m0/s1
InChIKeyMXNBAKPXIVRTNV-JIKORUOASA-N
MW616.01 g/mol
LogP7.37
Rot. Bonds3

About (14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid

(14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid (PubChem CID 90060487) has the molecular formula C31H26ClF4N3O4 and a molecular weight of 616.01 g/mol. Its IUPAC name is (14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name(14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid
PubChem CID90060487
Molecular FormulaC31H26ClF4N3O4
Molecular Weight616.01 g/mol
Exact Mass615.15
IUPAC Name(14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid
SMILESCC1CCC[C@H](N2CCC(c3c(C(F)(F)F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(C(=O)O)cc2NC1=O
InChIInChI=1S/C31H26ClF4N3O4/c1-16-3-2-4-25(24-13-17(9-11-37-24)20-6-5-19(30(42)43)14-23(20)38-29(16)41)39-12-10-18(15-26(39)40)27-21(31(34,35)36)7-8-22(32)28(27)33/h5-9,11,13-16,25H,2-4,10,12H2,1H3,(H,38,41)(H,42,43)/t16?,25-/m0/s1
InChIKeyMXNBAKPXIVRTNV-JIKORUOASA-N
XLogP7.37
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.01
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid?
The IUPAC name of (14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid (CID 90060487) is (14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid.
What is the SMILES notation for (14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid?
The canonical SMILES for (14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid is CC1CCC[C@H](N2CCC(c3c(C(F)(F)F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(C(=O)O)cc2NC1=O.
What is the InChIKey of (14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid?
The InChIKey is MXNBAKPXIVRTNV-JIKORUOASA-N. The full InChI is InChI=1S/C31H26ClF4N3O4/c1-16-3-2-4-25(24-13-17(9-11-37-24)20-6-5-19(30(42)43)14-23(20)38-29(16)41)39-12-10-18(15-26(39)40)27-21(31(34,35)36)7-8-22(32)28(27)33/h5-9,11,13-16,25H,2-4,10,12H2,1H3,(H,38,41)(H,42,43)/t16?,25-/m0/s1.
What are the key properties of (14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid?
(14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid has a molecular weight of 616.01 g/mol, XLogP of 7.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid is sourced from PubChem (CID 90060487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).