4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide

C38H38ClF3N8O3S — CID 59122513

IUPAC4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide
SMILESCc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(CC3CCN(S(=O)(=O)C(F)(F)F)CC3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C38H38ClF3N8O3S/c1-26-44-13-16-48(26)25-30-21-29-3-2-12-45-35(29)36(33-9-6-31(39)22-34(30)33)46-17-19-47(20-18-46)37(51)50(32-7-4-27(23-43)5-8-32)24-28-10-14-49(15-11-28)54(52,53)38(40,41)42/h2-9,12-13,16,21-22,28,36H,10-11,14-15,17-20,24-25H2,1H3
InChIKeyVCOSYESISWIMCQ-UHFFFAOYSA-N
MW779.29 g/mol
LogP6.56
Rot. Bonds7

About 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide

4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide (PubChem CID 59122513) has the molecular formula C38H38ClF3N8O3S and a molecular weight of 779.29 g/mol. Its IUPAC name is 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide
PubChem CID59122513
Molecular FormulaC38H38ClF3N8O3S
Molecular Weight779.29 g/mol
Exact Mass778.24
IUPAC Name4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide
SMILESCc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(CC3CCN(S(=O)(=O)C(F)(F)F)CC3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C38H38ClF3N8O3S/c1-26-44-13-16-48(26)25-30-21-29-3-2-12-45-35(29)36(33-9-6-31(39)22-34(30)33)46-17-19-47(20-18-46)37(51)50(32-7-4-27(23-43)5-8-32)24-28-10-14-49(15-11-28)54(52,53)38(40,41)42/h2-9,12-13,16,21-22,28,36H,10-11,14-15,17-20,24-25H2,1H3
InChIKeyVCOSYESISWIMCQ-UHFFFAOYSA-N
XLogP6.56
TPSA118.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.29
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide (CID 59122513) is 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide is Cc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(CC3CCN(S(=O)(=O)C(F)(F)F)CC3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide?
The InChIKey is VCOSYESISWIMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClF3N8O3S/c1-26-44-13-16-48(26)25-30-21-29-3-2-12-45-35(29)36(33-9-6-31(39)22-34(30)33)46-17-19-47(20-18-46)37(51)50(32-7-4-27(23-43)5-8-32)24-28-10-14-49(15-11-28)54(52,53)38(40,41)42/h2-9,12-13,16,21-22,28,36H,10-11,14-15,17-20,24-25H2,1H3.
What are the key properties of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide?
4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide has a molecular weight of 779.29 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 59122513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).