4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid

C23H23ClN6O4 — CID 139351639

IUPAC4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3Cl)n(C)n2)ccc1C(=O)O
InChIInChI=1S/C23H23ClN6O4/c1-29-23(27-21(28-29)13-6-7-14(22(31)32)18(11-13)33-2)26-16-8-9-17-15(20(16)24)12-25-30(17)19-5-3-4-10-34-19/h6-9,11-12,19H,3-5,10H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyBMDYCWQRWKAUII-UHFFFAOYSA-N
MW482.93 g/mol
LogP4.63
Rot. Bonds6

About 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid

4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid (PubChem CID 139351639) has the molecular formula C23H23ClN6O4 and a molecular weight of 482.93 g/mol. Its IUPAC name is 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid
PubChem CID139351639
Molecular FormulaC23H23ClN6O4
Molecular Weight482.93 g/mol
Exact Mass482.15
IUPAC Name4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3Cl)n(C)n2)ccc1C(=O)O
InChIInChI=1S/C23H23ClN6O4/c1-29-23(27-21(28-29)13-6-7-14(22(31)32)18(11-13)33-2)26-16-8-9-17-15(20(16)24)12-25-30(17)19-5-3-4-10-34-19/h6-9,11-12,19H,3-5,10H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyBMDYCWQRWKAUII-UHFFFAOYSA-N
XLogP4.63
TPSA116.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid (CID 139351639) is 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid is COc1cc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3Cl)n(C)n2)ccc1C(=O)O.
What is the InChIKey of 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid?
The InChIKey is BMDYCWQRWKAUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O4/c1-29-23(27-21(28-29)13-6-7-14(22(31)32)18(11-13)33-2)26-16-8-9-17-15(20(16)24)12-25-30(17)19-5-3-4-10-34-19/h6-9,11-12,19H,3-5,10H2,1-2H3,(H,31,32)(H,26,27,28).
What are the key properties of 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid?
4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid has a molecular weight of 482.93 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 139351639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).