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

C26H21Cl2F2N7O3 — CID 135205201

IUPAC2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-(2-methylindazol-5-yl)butanamide
SMILESCOc1cn(C(CC(F)F)C(=O)Nc2ccc3nn(C)cc3c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIInChI=1S/C26H21Cl2F2N7O3/c1-35-11-14-7-16(4-5-19(14)33-35)31-26(39)21(10-24(29)30)36-12-22(40-2)18(9-25(36)38)17-8-15(27)3-6-20(17)37-13-23(28)32-34-37/h3-9,11-13,21,24H,10H2,1-2H3,(H,31,39)
InChIKeySVTFEVREYQHXOM-UHFFFAOYSA-N
MW588.40 g/mol
LogP5.13
Rot. Bonds8

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

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-(2-methylindazol-5-yl)butanamide (PubChem CID 135205201) has the molecular formula C26H21Cl2F2N7O3 and a molecular weight of 588.40 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-(2-methylindazol-5-yl)butanamide.

Molecular Properties

Compound Name2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-(2-methylindazol-5-yl)butanamide
PubChem CID135205201
Molecular FormulaC26H21Cl2F2N7O3
Molecular Weight588.40 g/mol
Exact Mass587.11
IUPAC Name2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-(2-methylindazol-5-yl)butanamide
SMILESCOc1cn(C(CC(F)F)C(=O)Nc2ccc3nn(C)cc3c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIInChI=1S/C26H21Cl2F2N7O3/c1-35-11-14-7-16(4-5-19(14)33-35)31-26(39)21(10-24(29)30)36-12-22(40-2)18(9-25(36)38)17-8-15(27)3-6-20(17)37-13-23(28)32-34-37/h3-9,11-13,21,24H,10H2,1-2H3,(H,31,39)
InChIKeySVTFEVREYQHXOM-UHFFFAOYSA-N
XLogP5.13
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.40
LogP ≤ 55.13
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-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-(2-methylindazol-5-yl)butanamide?
The IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-(2-methylindazol-5-yl)butanamide (CID 135205201) is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-(2-methylindazol-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]-4,4-difluoro-N-(2-methylindazol-5-yl)butanamide?
The canonical SMILES for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-(2-methylindazol-5-yl)butanamide is COc1cn(C(CC(F)F)C(=O)Nc2ccc3nn(C)cc3c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1.
What is the InChIKey of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-(2-methylindazol-5-yl)butanamide?
The InChIKey is SVTFEVREYQHXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F2N7O3/c1-35-11-14-7-16(4-5-19(14)33-35)31-26(39)21(10-24(29)30)36-12-22(40-2)18(9-25(36)38)17-8-15(27)3-6-20(17)37-13-23(28)32-34-37/h3-9,11-13,21,24H,10H2,1-2H3,(H,31,39).
What are the key properties of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-(2-methylindazol-5-yl)butanamide?
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4,4-difluoro-N-(2-methylindazol-5-yl)butanamide has a molecular weight of 588.40 g/mol, XLogP of 5.13, 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]-4,4-difluoro-N-(2-methylindazol-5-yl)butanamide is sourced from PubChem (CID 135205201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).