methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate

C30H28F2N4O3 — CID 146486196

IUPACmethyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(C#N)n[nH]c4cc13)C2
InChIInChI=1S/C30H28F2N4O3/c1-38-29(37)18-13-30(14-18)11-17(12-30)27-21-9-24-20(25(15-33)35-34-24)10-26(21)36(19-2-3-22(31)23(32)8-19)28(27)16-4-6-39-7-5-16/h2-3,8-10,16-18H,4-7,11-14H2,1H3,(H,34,35)
InChIKeyWAOVTOHUDBPGJR-UHFFFAOYSA-N
MW530.58 g/mol
LogP6.00
Rot. Bonds4

About methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate

methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate (PubChem CID 146486196) has the molecular formula C30H28F2N4O3 and a molecular weight of 530.58 g/mol. Its IUPAC name is methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
PubChem CID146486196
Molecular FormulaC30H28F2N4O3
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Namemethyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(C#N)n[nH]c4cc13)C2
InChIInChI=1S/C30H28F2N4O3/c1-38-29(37)18-13-30(14-18)11-17(12-30)27-21-9-24-20(25(15-33)35-34-24)10-26(21)36(19-2-3-22(31)23(32)8-19)28(27)16-4-6-39-7-5-16/h2-3,8-10,16-18H,4-7,11-14H2,1H3,(H,34,35)
InChIKeyWAOVTOHUDBPGJR-UHFFFAOYSA-N
XLogP6.00
TPSA92.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486221
methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486236
methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486238
6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486239
6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486242
6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486246
6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486252
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanamide
CID 146486255
methyl 6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486263
methyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate
CID 146486274
methyl 6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486296
6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486312

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate?
The IUPAC name of methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate (CID 146486196) is methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate?
The canonical SMILES for methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate is COC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(C#N)n[nH]c4cc13)C2.
What is the InChIKey of methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate?
The InChIKey is WAOVTOHUDBPGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O3/c1-38-29(37)18-13-30(14-18)11-17(12-30)27-21-9-24-20(25(15-33)35-34-24)10-26(21)36(19-2-3-22(31)23(32)8-19)28(27)16-4-6-39-7-5-16/h2-3,8-10,16-18H,4-7,11-14H2,1H3,(H,34,35).
What are the key properties of methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate?
methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 146486196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).