2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide

C28H22ClF2N5O4 — CID 135205450

IUPAC2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide
SMILESCCC(C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cc(C(F)F)on2)cc1=O
InChIInChI=1S/C28H22ClF2N5O4/c1-3-23(28(38)34-16-5-7-20-22(11-16)33-9-8-32-20)36-14-25(39-2)19(12-26(36)37)18-10-15(29)4-6-17(18)21-13-24(27(30)31)40-35-21/h4-14,23,27H,3H2,1-2H3,(H,34,38)
InChIKeyVCYPQGRHNOEINV-UHFFFAOYSA-N
MW565.96 g/mol
LogP6.30
Rot. Bonds8

About 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide

2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide (PubChem CID 135205450) has the molecular formula C28H22ClF2N5O4 and a molecular weight of 565.96 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide.

Molecular Properties

Compound Name2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide
PubChem CID135205450
Molecular FormulaC28H22ClF2N5O4
Molecular Weight565.96 g/mol
Exact Mass565.13
IUPAC Name2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide
SMILESCCC(C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cc(C(F)F)on2)cc1=O
InChIInChI=1S/C28H22ClF2N5O4/c1-3-23(28(38)34-16-5-7-20-22(11-16)33-9-8-32-20)36-14-25(39-2)19(12-26(36)37)18-10-15(29)4-6-17(18)21-13-24(27(30)31)40-35-21/h4-14,23,27H,3H2,1-2H3,(H,34,38)
InChIKeyVCYPQGRHNOEINV-UHFFFAOYSA-N
XLogP6.30
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.96
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide?
The IUPAC name of 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide (CID 135205450) is 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide.
What is the SMILES notation for 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide?
The canonical SMILES for 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide is CCC(C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cc(C(F)F)on2)cc1=O.
What is the InChIKey of 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide?
The InChIKey is VCYPQGRHNOEINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N5O4/c1-3-23(28(38)34-16-5-7-20-22(11-16)33-9-8-32-20)36-14-25(39-2)19(12-26(36)37)18-10-15(29)4-6-17(18)21-13-24(27(30)31)40-35-21/h4-14,23,27H,3H2,1-2H3,(H,34,38).
What are the key properties of 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide?
2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide has a molecular weight of 565.96 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide is sourced from PubChem (CID 135205450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).