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

C27H21ClF2N6O4 — CID 135205104

IUPAC2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide
SMILESCCC(C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)F)o2)cc1=O
InChIInChI=1S/C27H21ClF2N6O4/c1-3-21(25(38)33-15-5-7-19-20(11-15)32-9-8-31-19)36-13-22(39-2)18(12-23(36)37)17-10-14(28)4-6-16(17)26-34-35-27(40-26)24(29)30/h4-13,21,24H,3H2,1-2H3,(H,33,38)
InChIKeyZXOWUCFZXVCGPI-UHFFFAOYSA-N
MW566.95 g/mol
LogP5.70
Rot. Bonds8

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

2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide (PubChem CID 135205104) has the molecular formula C27H21ClF2N6O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide.

Molecular Properties

Compound Name2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide
PubChem CID135205104
Molecular FormulaC27H21ClF2N6O4
Molecular Weight566.95 g/mol
Exact Mass566.13
IUPAC Name2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide
SMILESCCC(C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)F)o2)cc1=O
InChIInChI=1S/C27H21ClF2N6O4/c1-3-21(25(38)33-15-5-7-19-20(11-15)32-9-8-31-19)36-13-22(39-2)18(12-23(36)37)17-10-14(28)4-6-16(17)26-34-35-27(40-26)24(29)30/h4-13,21,24H,3H2,1-2H3,(H,33,38)
InChIKeyZXOWUCFZXVCGPI-UHFFFAOYSA-N
XLogP5.70
TPSA125.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 55.70
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-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide?
The IUPAC name of 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide (CID 135205104) is 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-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)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide?
The canonical SMILES for 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide is CCC(C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)F)o2)cc1=O.
What is the InChIKey of 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide?
The InChIKey is ZXOWUCFZXVCGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N6O4/c1-3-21(25(38)33-15-5-7-19-20(11-15)32-9-8-31-19)36-13-22(39-2)18(12-23(36)37)17-10-14(28)4-6-16(17)26-34-35-27(40-26)24(29)30/h4-13,21,24H,3H2,1-2H3,(H,33,38).
What are the key properties of 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide?
2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide has a molecular weight of 566.95 g/mol, XLogP of 5.70, 8 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-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide is sourced from PubChem (CID 135205104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).