methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate

C31H30F6N4O4 — CID 170619668

IUPACmethyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate
SMILESCOC(=O)C12CC(C1)C(N[C@@H]1CCCc3c(C(F)(F)F)nn(-c4ccc(F)c(N[C@@H](C)c5ccc6c(c5)OC(F)(F)O6)c4)c31)C2
InChIInChI=1S/C31H30F6N4O4/c1-15(16-6-9-24-25(10-16)45-31(36,37)44-24)38-22-11-18(7-8-20(22)32)41-26-19(27(40-41)30(33,34)35)4-3-5-21(26)39-23-14-29(28(42)43-2)12-17(23)13-29/h6-11,15,17,21,23,38-39H,3-5,12-14H2,1-2H3/t15-,17?,21+,23?,29?/m0/s1
InChIKeyXUZXPYAOIMXNLE-JGLUHKFNSA-N
MW636.59 g/mol
LogP6.83
Rot. Bonds7

About methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate

methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 170619668) has the molecular formula C31H30F6N4O4 and a molecular weight of 636.59 g/mol. Its IUPAC name is methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate
PubChem CID170619668
Molecular FormulaC31H30F6N4O4
Molecular Weight636.59 g/mol
Exact Mass636.22
IUPAC Namemethyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate
SMILESCOC(=O)C12CC(C1)C(N[C@@H]1CCCc3c(C(F)(F)F)nn(-c4ccc(F)c(N[C@@H](C)c5ccc6c(c5)OC(F)(F)O6)c4)c31)C2
InChIInChI=1S/C31H30F6N4O4/c1-15(16-6-9-24-25(10-16)45-31(36,37)44-24)38-22-11-18(7-8-20(22)32)41-26-19(27(40-41)30(33,34)35)4-3-5-21(26)39-23-14-29(28(42)43-2)12-17(23)13-29/h6-11,15,17,21,23,38-39H,3-5,12-14H2,1-2H3/t15-,17?,21+,23?,29?/m0/s1
InChIKeyXUZXPYAOIMXNLE-JGLUHKFNSA-N
XLogP6.83
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.59
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate (CID 170619668) is methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate is COC(=O)C12CC(C1)C(N[C@@H]1CCCc3c(C(F)(F)F)nn(-c4ccc(F)c(N[C@@H](C)c5ccc6c(c5)OC(F)(F)O6)c4)c31)C2.
What is the InChIKey of methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is XUZXPYAOIMXNLE-JGLUHKFNSA-N. The full InChI is InChI=1S/C31H30F6N4O4/c1-15(16-6-9-24-25(10-16)45-31(36,37)44-24)38-22-11-18(7-8-20(22)32)41-26-19(27(40-41)30(33,34)35)4-3-5-21(26)39-23-14-29(28(42)43-2)12-17(23)13-29/h6-11,15,17,21,23,38-39H,3-5,12-14H2,1-2H3/t15-,17?,21+,23?,29?/m0/s1.
What are the key properties of methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate?
methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 636.59 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 170619668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).