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

C36H39F2N7O7 — CID 166128499

IUPACtert-butyl (1R,2S)-2-[3-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-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(N5CC(F)(F)C5)ncc4OC)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C36H39F2N7O7/c1-33(2,3)51-31(47)44-24-12-10-20(49-7)14-22(24)36(29(44)46)15-23(36)19-9-11-21-25(13-19)45(32(48)52-34(4,5)6)42-27(21)40-28-26(50-8)16-39-30(41-28)43-17-35(37,38)18-43/h9-14,16,23H,15,17-18H2,1-8H3,(H,39,40,41,42)/t23-,36-/m0/s1
InChIKeyGSORIVDIZWLTCI-LJJVSIPNSA-N
MW719.75 g/mol
LogP6.53
Rot. Bonds6

About tert-butyl (1R,2S)-2-[3-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-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-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (PubChem CID 166128499) has the molecular formula C36H39F2N7O7 and a molecular weight of 719.75 g/mol. Its IUPAC name is tert-butyl (1R,2S)-2-[3-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-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-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
PubChem CID166128499
Molecular FormulaC36H39F2N7O7
Molecular Weight719.75 g/mol
Exact Mass719.29
IUPAC Nametert-butyl (1R,2S)-2-[3-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-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(N5CC(F)(F)C5)ncc4OC)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C36H39F2N7O7/c1-33(2,3)51-31(47)44-24-12-10-20(49-7)14-22(24)36(29(44)46)15-23(36)19-9-11-21-25(13-19)45(32(48)52-34(4,5)6)42-27(21)40-28-26(50-8)16-39-30(41-28)43-17-35(37,38)18-43/h9-14,16,23H,15,17-18H2,1-8H3,(H,39,40,41,42)/t23-,36-/m0/s1
InChIKeyGSORIVDIZWLTCI-LJJVSIPNSA-N
XLogP6.53
TPSA150.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.75
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (1R,2S)-2-[3-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-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-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-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-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (CID 166128499) is tert-butyl (1R,2S)-2-[3-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-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-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-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-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-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(N5CC(F)(F)C5)ncc4OC)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-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-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 GSORIVDIZWLTCI-LJJVSIPNSA-N. The full InChI is InChI=1S/C36H39F2N7O7/c1-33(2,3)51-31(47)44-24-12-10-20(49-7)14-22(24)36(29(44)46)15-23(36)19-9-11-21-25(13-19)45(32(48)52-34(4,5)6)42-27(21)40-28-26(50-8)16-39-30(41-28)43-17-35(37,38)18-43/h9-14,16,23H,15,17-18H2,1-8H3,(H,39,40,41,42)/t23-,36-/m0/s1.
What are the key properties of tert-butyl (1R,2S)-2-[3-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-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-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-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 719.75 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S)-2-[3-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-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 166128499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).