(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide

C29H25ClF3N7O3 — CID 135205533

IUPAC(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide
SMILESCCC(C(=O)Nc1ccc2nc(C)c(C)nc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIInChI=1S/C29H25ClF3N7O3/c1-5-23(28(42)36-18-7-8-21-22(11-18)35-16(3)15(2)34-21)39-13-25(43-4)20(12-27(39)41)19-10-17(30)6-9-24(19)40-14-26(37-38-40)29(31,32)33/h6-14,23H,5H2,1-4H3,(H,36,42)
InChIKeyUDQDURKQOJZYOA-UHFFFAOYSA-N
MW612.01 g/mol
LogP5.93
Rot. Bonds7

About (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide

(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide (PubChem CID 135205533) has the molecular formula C29H25ClF3N7O3 and a molecular weight of 612.01 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide
PubChem CID135205533
Molecular FormulaC29H25ClF3N7O3
Molecular Weight612.01 g/mol
Exact Mass611.17
IUPAC Name(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide
SMILESCCC(C(=O)Nc1ccc2nc(C)c(C)nc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIInChI=1S/C29H25ClF3N7O3/c1-5-23(28(42)36-18-7-8-21-22(11-18)35-16(3)15(2)34-21)39-13-25(43-4)20(12-27(39)41)19-10-17(30)6-9-24(19)40-14-26(37-38-40)29(31,32)33/h6-14,23H,5H2,1-4H3,(H,36,42)
InChIKeyUDQDURKQOJZYOA-UHFFFAOYSA-N
XLogP5.93
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.01
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide?
The IUPAC name of (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide (CID 135205533) is (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide.
What is the SMILES notation for (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide?
The canonical SMILES for (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide is CCC(C(=O)Nc1ccc2nc(C)c(C)nc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O.
What is the InChIKey of (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide?
The InChIKey is UDQDURKQOJZYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N7O3/c1-5-23(28(42)36-18-7-8-21-22(11-18)35-16(3)15(2)34-21)39-13-25(43-4)20(12-27(39)41)19-10-17(30)6-9-24(19)40-14-26(37-38-40)29(31,32)33/h6-14,23H,5H2,1-4H3,(H,36,42).
What are the key properties of (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide?
(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide has a molecular weight of 612.01 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2,3-dimethylquinoxalin-6-yl)butanamide is sourced from PubChem (CID 135205533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).