2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide

C27H22Cl2F3N7O3 — CID 135204990

IUPAC2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide
SMILESCCC(C(=O)Nc1ccc2nn(CC(F)(F)F)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C27H22Cl2F3N7O3/c1-3-21(26(41)33-17-5-6-20-15(8-17)11-37(35-20)14-27(30,31)32)38-12-23(42-2)19(10-25(38)40)18-9-16(28)4-7-22(18)39-13-24(29)34-36-39/h4-13,21H,3,14H2,1-2H3,(H,33,41)
InChIKeyDBBPDYZRKMIZOJ-UHFFFAOYSA-N
MW620.42 g/mol
LogP5.91
Rot. Bonds8

About 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide (PubChem CID 135204990) has the molecular formula C27H22Cl2F3N7O3 and a molecular weight of 620.42 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide.

Molecular Properties

Compound Name2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide
PubChem CID135204990
Molecular FormulaC27H22Cl2F3N7O3
Molecular Weight620.42 g/mol
Exact Mass619.11
IUPAC Name2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide
SMILESCCC(C(=O)Nc1ccc2nn(CC(F)(F)F)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C27H22Cl2F3N7O3/c1-3-21(26(41)33-17-5-6-20-15(8-17)11-37(35-20)14-27(30,31)32)38-12-23(42-2)19(10-25(38)40)18-9-16(28)4-7-22(18)39-13-24(29)34-36-39/h4-13,21H,3,14H2,1-2H3,(H,33,41)
InChIKeyDBBPDYZRKMIZOJ-UHFFFAOYSA-N
XLogP5.91
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.42
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide
CID 135206046
2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide
CID 135205934
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-deuterio-3-methylindazol-5-yl)butanamide
CID 175163952
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-quinoxalin-6-ylbutanamide
CID 135205462
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide
CID 168869203
4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid
CID 168873663
(2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide
CID 157299395
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide
CID 162758302
(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)pentanamide
CID 135204928
2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide
CID 162598085
2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide
CID 135205719
4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one
CID 146803044

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide?
The IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide (CID 135204990) is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide.
What is the SMILES notation for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide?
The canonical SMILES for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide is CCC(C(=O)Nc1ccc2nn(CC(F)(F)F)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O.
What is the InChIKey of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide?
The InChIKey is DBBPDYZRKMIZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N7O3/c1-3-21(26(41)33-17-5-6-20-15(8-17)11-37(35-20)14-27(30,31)32)38-12-23(42-2)19(10-25(38)40)18-9-16(28)4-7-22(18)39-13-24(29)34-36-39/h4-13,21H,3,14H2,1-2H3,(H,33,41).
What are the key properties of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide?
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide has a molecular weight of 620.42 g/mol, XLogP of 5.91, 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-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)indazol-5-yl]butanamide is sourced from PubChem (CID 135204990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).