2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C32H24F6N6OS — CID 172600368

IUPAC2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1c(-c2nccc3cnc(Nc4ccc(SNc5ccccc5)cc4)cc23)ccc2c1cnn2CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H24F6N6OS/c1-19-24(11-12-27-26(19)17-41-44(27)18-30(45,31(33,34)35)32(36,37)38)29-25-15-28(40-16-20(25)13-14-39-29)42-21-7-9-23(10-8-21)46-43-22-5-3-2-4-6-22/h2-17,43,45H,18H2,1H3,(H,40,42)
InChIKeyXWXYHUNNIZFRAW-UHFFFAOYSA-N
MW654.64 g/mol
LogP8.67
Rot. Bonds8

About 2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 172600368) has the molecular formula C32H24F6N6OS and a molecular weight of 654.64 g/mol. Its IUPAC name is 2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID172600368
Molecular FormulaC32H24F6N6OS
Molecular Weight654.64 g/mol
Exact Mass654.16
IUPAC Name2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1c(-c2nccc3cnc(Nc4ccc(SNc5ccccc5)cc4)cc23)ccc2c1cnn2CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H24F6N6OS/c1-19-24(11-12-27-26(19)17-41-44(27)18-30(45,31(33,34)35)32(36,37)38)29-25-15-28(40-16-20(25)13-14-39-29)42-21-7-9-23(10-8-21)46-43-22-5-3-2-4-6-22/h2-17,43,45H,18H2,1H3,(H,40,42)
InChIKeyXWXYHUNNIZFRAW-UHFFFAOYSA-N
XLogP8.67
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 172600368) is 2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Cc1c(-c2nccc3cnc(Nc4ccc(SNc5ccccc5)cc4)cc23)ccc2c1cnn2CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is XWXYHUNNIZFRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F6N6OS/c1-19-24(11-12-27-26(19)17-41-44(27)18-30(45,31(33,34)35)32(36,37)38)29-25-15-28(40-16-20(25)13-14-39-29)42-21-7-9-23(10-8-21)46-43-22-5-3-2-4-6-22/h2-17,43,45H,18H2,1H3,(H,40,42).
What are the key properties of 2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 654.64 g/mol, XLogP of 8.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[7-(4-anilinosulfanylanilino)-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 172600368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).