N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide

C62H56F8N8O2S — CID 167533464

IUPACN-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1c(F)cc(CCNCCCF)cc1F.Cc1ccccc1-c1c(F)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1c(F)cc(CCNCCCF)cc1F.O=S=O
InChIInChI=1S/C34H30F4N4.C28H26F4N4.O2S/c1-22-8-5-6-11-25(22)34-33(38)32-26-20-40-42(24-9-3-2-4-10-24)30(26)12-13-31(32)41(34)21-27-28(36)18-23(19-29(27)37)14-17-39-16-7-15-35;1-17-5-2-3-6-19(17)28-27(32)26-20-15-34-35-24(20)7-8-25(26)36(28)16-21-22(30)13-18(14-23(21)31)9-12-33-11-4-10-29;1-3-2/h2-6,8-13,18-20,39H,7,14-17,21H2,1H3;2-3,5-8,13-15,33H,4,9-12,16H2,1H3,(H,34,35);
InChIKeyAGTPLCWNZXKGBC-UHFFFAOYSA-N
MW1129.23 g/mol
LogP13.69
Rot. Bonds19

About N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide

N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide (PubChem CID 167533464) has the molecular formula C62H56F8N8O2S and a molecular weight of 1129.23 g/mol. Its IUPAC name is N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide.

Molecular Properties

Compound NameN-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide
PubChem CID167533464
Molecular FormulaC62H56F8N8O2S
Molecular Weight1129.23 g/mol
Exact Mass1128.41
IUPAC NameN-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1c(F)cc(CCNCCCF)cc1F.Cc1ccccc1-c1c(F)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1c(F)cc(CCNCCCF)cc1F.O=S=O
InChIInChI=1S/C34H30F4N4.C28H26F4N4.O2S/c1-22-8-5-6-11-25(22)34-33(38)32-26-20-40-42(24-9-3-2-4-10-24)30(26)12-13-31(32)41(34)21-27-28(36)18-23(19-29(27)37)14-17-39-16-7-15-35;1-17-5-2-3-6-19(17)28-27(32)26-20-15-34-35-24(20)7-8-25(26)36(28)16-21-22(30)13-18(14-23(21)31)9-12-33-11-4-10-29;1-3-2/h2-6,8-13,18-20,39H,7,14-17,21H2,1H3;2-3,5-8,13-15,33H,4,9-12,16H2,1H3,(H,34,35);
InChIKeyAGTPLCWNZXKGBC-UHFFFAOYSA-N
XLogP13.69
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.23
LogP ≤ 513.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide with MolForge

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Related Compounds

N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137115270
N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide
CID 137115511
N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137115960
N-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137116093
N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137116591
2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine
CID 139336475
N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
CID 139336493
3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine
CID 139336494
2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
CID 139336548
N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine
CID 139336550
N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine
CID 139336552
5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane
CID 145247990

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide?
The IUPAC name of N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide (CID 167533464) is N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide.
What is the SMILES notation for N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide?
The canonical SMILES for N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide is Cc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1c(F)cc(CCNCCCF)cc1F.Cc1ccccc1-c1c(F)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1c(F)cc(CCNCCCF)cc1F.O=S=O.
What is the InChIKey of N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide?
The InChIKey is AGTPLCWNZXKGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F4N4.C28H26F4N4.O2S/c1-22-8-5-6-11-25(22)34-33(38)32-26-20-40-42(24-9-3-2-4-10-24)30(26)12-13-31(32)41(34)21-27-28(36)18-23(19-29(27)37)14-17-39-16-7-15-35;1-17-5-2-3-6-19(17)28-27(32)26-20-15-34-35-24(20)7-8-25(26)36(28)16-21-22(30)13-18(14-23(21)31)9-12-33-11-4-10-29;1-3-2/h2-6,8-13,18-20,39H,7,14-17,21H2,1H3;2-3,5-8,13-15,33H,4,9-12,16H2,1H3,(H,34,35);.
What are the key properties of N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide?
N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide has a molecular weight of 1129.23 g/mol, XLogP of 13.69, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[3,5-difluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;sulfur dioxide is sourced from PubChem (CID 167533464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).