2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C64H68F4N8O6 — CID 157232642

About 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 157232642) has the molecular formula C64H68F4N8O6 and a molecular weight of 1121.29 g/mol. Its IUPAC name is 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 157232642
• Molecular Formula: C64H68F4N8O6
• Molecular Weight: 1121.29 g/mol
• Exact Mass: 1120.52
• IUPAC Name: 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: COc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)cnn4C)cc32)c(F)c1F.COc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)cnn4C)cc32)c(F)c1F
• InChI: InChI=1S/2C32H34F2N4O3/c2*1-18-16-36-37(4)30(18)20-14-25-29(35-17-20)22-7-6-21(32(2,3)39)15-24(22)38(25)31(19-10-12-41-13-11-19)23-8-9-26(40-5)28(34)27(23)33/h2*6-9,14-17,19,31,39H,10-13H2,1-5H3
• InChIKey: AUGUXQDRICXEOC-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 148.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.29
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 157232642) is 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The canonical SMILES for 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is COc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)cnn4C)cc32)c(F)c1F.COc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)cnn4C)cc32)c(F)c1F.

What is the InChIKey of 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is AUGUXQDRICXEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H34F2N4O3/c2*1-18-16-36-37(4)30(18)20-14-25-29(35-17-20)22-7-6-21(32(2,3)39)15-24(22)38(25)31(19-10-12-41-13-11-19)23-8-9-26(40-5)28(34)27(23)33/h2*6-9,14-17,19,31,39H,10-13H2,1-5H3.

What are the key properties of 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 1121.29 g/mol, XLogP of 12.86, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 157232642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).