tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

C36H40F2N6O7 — CID 166128537

IUPACtert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C(C)C)ncc4OC(F)F)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C36H40F2N6O7/c1-18(2)27-39-17-26(49-31(37)38)29(40-27)41-28-21-12-10-19(14-25(21)44(42-28)33(47)51-35(6,7)8)23-16-36(23)22-15-20(48-9)11-13-24(22)43(30(36)45)32(46)50-34(3,4)5/h10-15,17-18,23,31H,16H2,1-9H3,(H,39,40,41,42)/t23-,36-/m0/s1
InChIKeyVJKFTPUUZHLZQK-LJJVSIPNSA-N
MW706.75 g/mol
LogP7.79
Rot. Bonds7

About tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (PubChem CID 166128537) has the molecular formula C36H40F2N6O7 and a molecular weight of 706.75 g/mol. Its IUPAC name is tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
PubChem CID166128537
Molecular FormulaC36H40F2N6O7
Molecular Weight706.75 g/mol
Exact Mass706.29
IUPAC Nametert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C(C)C)ncc4OC(F)F)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C36H40F2N6O7/c1-18(2)27-39-17-26(49-31(37)38)29(40-27)41-28-21-12-10-19(14-25(21)44(42-28)33(47)51-35(6,7)8)23-16-36(23)22-15-20(48-9)11-13-24(22)43(30(36)45)32(46)50-34(3,4)5/h10-15,17-18,23,31H,16H2,1-9H3,(H,39,40,41,42)/t23-,36-/m0/s1
InChIKeyVJKFTPUUZHLZQK-LJJVSIPNSA-N
XLogP7.79
TPSA147.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.75
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (CID 166128537) is tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C(C)C)ncc4OC(F)F)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The InChIKey is VJKFTPUUZHLZQK-LJJVSIPNSA-N. The full InChI is InChI=1S/C36H40F2N6O7/c1-18(2)27-39-17-26(49-31(37)38)29(40-27)41-28-21-12-10-19(14-25(21)44(42-28)33(47)51-35(6,7)8)23-16-36(23)22-15-20(48-9)11-13-24(22)43(30(36)45)32(46)50-34(3,4)5/h10-15,17-18,23,31H,16H2,1-9H3,(H,39,40,41,42)/t23-,36-/m0/s1.
What are the key properties of tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate has a molecular weight of 706.75 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 166128537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).