2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide

C29H26ClF2N7O3 — CID 135205951

IUPAC2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide
SMILESCCCCC(C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C29H26ClF2N7O3/c1-3-4-5-25(29(41)35-18-7-8-21-22(13-18)34-11-10-33-21)38-16-26(42-2)20(14-27(38)40)19-12-17(30)6-9-24(19)39-15-23(28(31)32)36-37-39/h6-16,25,28H,3-5H2,1-2H3,(H,35,41)
InChIKeyYGFSDBVKNXCHFA-UHFFFAOYSA-N
MW594.02 g/mol
LogP6.01
Rot. Bonds10

About 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide

2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide (PubChem CID 135205951) has the molecular formula C29H26ClF2N7O3 and a molecular weight of 594.02 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide.

Molecular Properties

Compound Name2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide
PubChem CID135205951
Molecular FormulaC29H26ClF2N7O3
Molecular Weight594.02 g/mol
Exact Mass593.18
IUPAC Name2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide
SMILESCCCCC(C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C29H26ClF2N7O3/c1-3-4-5-25(29(41)35-18-7-8-21-22(13-18)34-11-10-33-21)38-16-26(42-2)20(14-27(38)40)19-12-17(30)6-9-24(19)39-15-23(28(31)32)36-37-39/h6-16,25,28H,3-5H2,1-2H3,(H,35,41)
InChIKeyYGFSDBVKNXCHFA-UHFFFAOYSA-N
XLogP6.01
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.02
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide?
The IUPAC name of 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide (CID 135205951) is 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide.
What is the SMILES notation for 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide?
The canonical SMILES for 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide is CCCCC(C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O.
What is the InChIKey of 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide?
The InChIKey is YGFSDBVKNXCHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N7O3/c1-3-4-5-25(29(41)35-18-7-8-21-22(13-18)34-11-10-33-21)38-16-26(42-2)20(14-27(38)40)19-12-17(30)6-9-24(19)39-15-23(28(31)32)36-37-39/h6-16,25,28H,3-5H2,1-2H3,(H,35,41).
What are the key properties of 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide?
2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide has a molecular weight of 594.02 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide is sourced from PubChem (CID 135205951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).