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

C27H25Cl2N7O4 — CID 135205773

IUPAC2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide
SMILESCOCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C27H25Cl2N7O4/c1-34-13-16-10-18(5-6-21(16)32-34)30-27(38)23(8-9-39-2)35-14-24(40-3)20(12-26(35)37)19-11-17(28)4-7-22(19)36-15-25(29)31-33-36/h4-7,10-15,23H,8-9H2,1-3H3,(H,30,38)
InChIKeyHQFBMTXLTXVRAL-UHFFFAOYSA-N
MW582.45 g/mol
LogP4.51
Rot. Bonds9

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

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide (PubChem CID 135205773) has the molecular formula C27H25Cl2N7O4 and a molecular weight of 582.45 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-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-methoxy-N-(2-methylindazol-5-yl)butanamide
PubChem CID135205773
Molecular FormulaC27H25Cl2N7O4
Molecular Weight582.45 g/mol
Exact Mass581.13
IUPAC Name2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide
SMILESCOCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C27H25Cl2N7O4/c1-34-13-16-10-18(5-6-21(16)32-34)30-27(38)23(8-9-39-2)35-14-24(40-3)20(12-26(35)37)19-11-17(28)4-7-22(19)36-15-25(29)31-33-36/h4-7,10-15,23H,8-9H2,1-3H3,(H,30,38)
InChIKeyHQFBMTXLTXVRAL-UHFFFAOYSA-N
XLogP4.51
TPSA118.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-methoxy-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-methoxy-N-(2-methylindazol-5-yl)butanamide (CID 135205773) is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-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-methoxy-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-methoxy-N-(2-methylindazol-5-yl)butanamide is COCCC(C(=O)Nc1ccc2nn(C)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]-4-methoxy-N-(2-methylindazol-5-yl)butanamide?
The InChIKey is HQFBMTXLTXVRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N7O4/c1-34-13-16-10-18(5-6-21(16)32-34)30-27(38)23(8-9-39-2)35-14-24(40-3)20(12-26(35)37)19-11-17(28)4-7-22(19)36-15-25(29)31-33-36/h4-7,10-15,23H,8-9H2,1-3H3,(H,30,38).
What are the key properties of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide?
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide has a molecular weight of 582.45 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-methoxy-N-(2-methylindazol-5-yl)butanamide is sourced from PubChem (CID 135205773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).