methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate

C30H26F5N5O4 — CID 170432909

About methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate

methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate (PubChem CID 170432909) has the molecular formula C30H26F5N5O4 and a molecular weight of 615.56 g/mol. Its IUPAC name is methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate
• PubChem CID: 170432909
• Molecular Formula: C30H26F5N5O4
• Molecular Weight: 615.56 g/mol
• Exact Mass: 615.19
• IUPAC Name: methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate
• SMILES: COC(=O)c1ccc(N[C@H]2CCCc3c(C(F)(F)F)nn(-c4ccnc(NC(C)c5ccc6c(c5)OC(F)(F)O6)c4)c32)cc1
• InChI: InChI=1S/C30H26F5N5O4/c1-16(18-8-11-23-24(14-18)44-30(34,35)43-23)37-25-15-20(12-13-36-25)40-26-21(27(39-40)29(31,32)33)4-3-5-22(26)38-19-9-6-17(7-10-19)28(41)42-2/h6-16,22,38H,3-5H2,1-2H3,(H,36,37)/t16?,22-/m0/s1
• InChIKey: AHHOQWPRUQYANK-XLDIYJRPSA-N
• XLogP: 7.06
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.56
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate?

The IUPAC name of methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate (CID 170432909) is methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate.

What is the SMILES notation for methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate?

The canonical SMILES for methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate is COC(=O)c1ccc(N[C@H]2CCCc3c(C(F)(F)F)nn(-c4ccnc(NC(C)c5ccc6c(c5)OC(F)(F)O6)c4)c32)cc1.

What is the InChIKey of methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate?

The InChIKey is AHHOQWPRUQYANK-XLDIYJRPSA-N. The full InChI is InChI=1S/C30H26F5N5O4/c1-16(18-8-11-23-24(14-18)44-30(34,35)43-23)37-25-15-20(12-13-36-25)40-26-21(27(39-40)29(31,32)33)4-3-5-22(26)38-19-9-6-17(7-10-19)28(41)42-2/h6-16,22,38H,3-5H2,1-2H3,(H,36,37)/t16?,22-/m0/s1.

What are the key properties of methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate?

methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate has a molecular weight of 615.56 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(7S)-1-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]benzoate is sourced from PubChem (CID 170432909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).