4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one

C28H23ClF4N6O3 — CID 147679116

IUPAC4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one
SMILESCC[C@@H](C(=O)Cc1ccc2nn(C(F)F)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C28H23ClF4N6O3/c1-3-22(24(40)9-15-4-6-20-16(8-15)12-39(35-20)28(32)33)37-14-25(42-2)19(11-26(37)41)18-10-17(29)5-7-23(18)38-13-21(27(30)31)34-36-38/h4-8,10-14,22,27-28H,3,9H2,1-2H3/t22-/m0/s1
InChIKeyGOTIAWDYMIVHAH-QFIPXVFZSA-N
MW602.98 g/mol
LogP6.20
Rot. Bonds10

About 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one

4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one (PubChem CID 147679116) has the molecular formula C28H23ClF4N6O3 and a molecular weight of 602.98 g/mol. Its IUPAC name is 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one.

Molecular Properties

Compound Name4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one
PubChem CID147679116
Molecular FormulaC28H23ClF4N6O3
Molecular Weight602.98 g/mol
Exact Mass602.15
IUPAC Name4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one
SMILESCC[C@@H](C(=O)Cc1ccc2nn(C(F)F)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C28H23ClF4N6O3/c1-3-22(24(40)9-15-4-6-20-16(8-15)12-39(35-20)28(32)33)37-14-25(42-2)19(11-26(37)41)18-10-17(29)5-7-23(18)38-13-21(27(30)31)34-36-38/h4-8,10-14,22,27-28H,3,9H2,1-2H3/t22-/m0/s1
InChIKeyGOTIAWDYMIVHAH-QFIPXVFZSA-N
XLogP6.20
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.98
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one?
The IUPAC name of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one (CID 147679116) is 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one.
What is the SMILES notation for 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one?
The canonical SMILES for 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one is CC[C@@H](C(=O)Cc1ccc2nn(C(F)F)cc2c1)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]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one?
The InChIKey is GOTIAWDYMIVHAH-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H23ClF4N6O3/c1-3-22(24(40)9-15-4-6-20-16(8-15)12-39(35-20)28(32)33)37-14-25(42-2)19(11-26(37)41)18-10-17(29)5-7-23(18)38-13-21(27(30)31)34-36-38/h4-8,10-14,22,27-28H,3,9H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one?
4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one has a molecular weight of 602.98 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one is sourced from PubChem (CID 147679116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).