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

C27H22ClF2N7O3 — CID 135205521

IUPAC(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide
SMILESCCC(C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C27H22ClF2N7O3/c1-3-22(27(39)33-16-5-6-19-20(11-16)32-9-8-31-19)36-14-24(40-2)18(12-25(36)38)17-10-15(28)4-7-23(17)37-13-21(26(29)30)34-35-37/h4-14,22,26H,3H2,1-2H3,(H,33,39)
InChIKeyOEMBYSUFEIJUEQ-UHFFFAOYSA-N
MW565.97 g/mol
LogP5.23
Rot. Bonds8

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

(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide (PubChem CID 135205521) has the molecular formula C27H22ClF2N7O3 and a molecular weight of 565.97 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide
PubChem CID135205521
Molecular FormulaC27H22ClF2N7O3
Molecular Weight565.97 g/mol
Exact Mass565.14
IUPAC Name(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide
SMILESCCC(C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C27H22ClF2N7O3/c1-3-22(27(39)33-16-5-6-19-20(11-16)32-9-8-31-19)36-14-24(40-2)18(12-25(36)38)17-10-15(28)4-7-23(17)37-13-21(26(29)30)34-35-37/h4-14,22,26H,3H2,1-2H3,(H,33,39)
InChIKeyOEMBYSUFEIJUEQ-UHFFFAOYSA-N
XLogP5.23
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide?
The IUPAC name of (2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide (CID 135205521) is (2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide.
What is the SMILES notation for (2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide?
The canonical SMILES for (2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide is CCC(C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O.
What is the InChIKey of (2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide?
The InChIKey is OEMBYSUFEIJUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N7O3/c1-3-22(27(39)33-16-5-6-19-20(11-16)32-9-8-31-19)36-14-24(40-2)18(12-25(36)38)17-10-15(28)4-7-23(17)37-13-21(26(29)30)34-35-37/h4-14,22,26H,3H2,1-2H3,(H,33,39).
What are the key properties of (2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide?
(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide has a molecular weight of 565.97 g/mol, XLogP of 5.23, 8 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-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylbutanamide is sourced from PubChem (CID 135205521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).