methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate

C30H27F3N4O5 — CID 175970664

About methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 175970664) has the molecular formula C30H27F3N4O5 and a molecular weight of 580.56 g/mol. Its IUPAC name is methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate
• PubChem CID: 175970664
• Molecular Formula: C30H27F3N4O5
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.19
• IUPAC Name: methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate
• SMILES: COC(=O)C12CC(O[C@H]3CCCc4c(C#N)nn(-c5ccc(F)c(N[C@@H](C)c6ccc7c(c6)OC(F)(F)O7)c5)c43)(C1)C2
• InChI: InChI=1S/C30H27F3N4O5/c1-16(17-6-9-23-25(10-17)42-30(32,33)41-23)35-21-11-18(7-8-20(21)31)37-26-19(22(12-34)36-37)4-3-5-24(26)40-29-13-28(14-29,15-29)27(38)39-2/h6-11,16,24,35H,3-5,13-15H2,1-2H3/t16-,24-,28?,29?/m0/s1
• InChIKey: HGURPSXHOVVYIT-MZHOIWTJSA-N
• XLogP: 5.87
• TPSA: 107.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate?

The IUPAC name of methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate (CID 175970664) is methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate.

What is the SMILES notation for methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate?

The canonical SMILES for methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(O[C@H]3CCCc4c(C#N)nn(-c5ccc(F)c(N[C@@H](C)c6ccc7c(c6)OC(F)(F)O7)c5)c43)(C1)C2.

What is the InChIKey of methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate?

The InChIKey is HGURPSXHOVVYIT-MZHOIWTJSA-N. The full InChI is InChI=1S/C30H27F3N4O5/c1-16(17-6-9-23-25(10-17)42-30(32,33)41-23)35-21-11-18(7-8-20(21)31)37-26-19(22(12-34)36-37)4-3-5-24(26)40-29-13-28(14-29,15-29)27(38)39-2/h6-11,16,24,35H,3-5,13-15H2,1-2H3/t16-,24-,28?,29?/m0/s1.

What are the key properties of methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate?

methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 580.56 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 175970664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).