4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one

C30H26ClF2N5O3 — CID 158279277

IUPAC4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one
SMILESCCC(C(=O)Cc1ccc2nc(C)ccc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C30H26ClF2N5O3/c1-4-25(27(39)12-18-6-9-23-19(11-18)7-5-17(2)34-23)37-16-28(41-3)22(14-29(37)40)21-13-20(31)8-10-26(21)38-15-24(30(32)33)35-36-38/h5-11,13-16,25,30H,4,12H2,1-3H3
InChIKeyGJZWFYLFUAPBPZ-UHFFFAOYSA-N
MW578.02 g/mol
LogP6.32
Rot. Bonds9

About 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one

4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one (PubChem CID 158279277) has the molecular formula C30H26ClF2N5O3 and a molecular weight of 578.02 g/mol. Its IUPAC name is 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one.

Molecular Properties

Compound Name4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one
PubChem CID158279277
Molecular FormulaC30H26ClF2N5O3
Molecular Weight578.02 g/mol
Exact Mass577.17
IUPAC Name4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one
SMILESCCC(C(=O)Cc1ccc2nc(C)ccc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C30H26ClF2N5O3/c1-4-25(27(39)12-18-6-9-23-19(11-18)7-5-17(2)34-23)37-16-28(41-3)22(14-29(37)40)21-13-20(31)8-10-26(21)38-15-24(30(32)33)35-36-38/h5-11,13-16,25,30H,4,12H2,1-3H3
InChIKeyGJZWFYLFUAPBPZ-UHFFFAOYSA-N
XLogP6.32
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.02
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one?
The IUPAC name of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one (CID 158279277) is 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one.
What is the SMILES notation for 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one?
The canonical SMILES for 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one is CCC(C(=O)Cc1ccc2nc(C)ccc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O.
What is the InChIKey of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one?
The InChIKey is GJZWFYLFUAPBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N5O3/c1-4-25(27(39)12-18-6-9-23-19(11-18)7-5-17(2)34-23)37-16-28(41-3)22(14-29(37)40)21-13-20(31)8-10-26(21)38-15-24(30(32)33)35-36-38/h5-11,13-16,25,30H,4,12H2,1-3H3.
What are the key properties of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one?
4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one has a molecular weight of 578.02 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one is sourced from PubChem (CID 158279277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).