N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide

C27H21F3N6O — CID 993939

IUPACN-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
SMILESCc1ccccc1Cn1ccc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)n1
InChIInChI=1S/C27H21F3N6O/c1-16-6-2-3-8-18(16)15-35-13-12-22(34-35)31-26(37)21-14-23-32-24-19-9-5-4-7-17(19)10-11-20(24)25(27(28,29)30)36(23)33-21/h2-9,12-14H,10-11,15H2,1H3,(H,31,34,37)
InChIKeyRBAHNWWSLBIRHT-UHFFFAOYSA-N
MW502.50 g/mol
LogP5.32
Rot. Bonds4

About N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide

N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide (PubChem CID 993939) has the molecular formula C27H21F3N6O and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
PubChem CID993939
Molecular FormulaC27H21F3N6O
Molecular Weight502.50 g/mol
Exact Mass502.17
IUPAC NameN-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
SMILESCc1ccccc1Cn1ccc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)n1
InChIInChI=1S/C27H21F3N6O/c1-16-6-2-3-8-18(16)15-35-13-12-22(34-35)31-26(37)21-14-23-32-24-19-9-5-4-7-17(19)10-11-20(24)25(27(28,29)30)36(23)33-21/h2-9,12-14H,10-11,15H2,1H3,(H,31,34,37)
InChIKeyRBAHNWWSLBIRHT-UHFFFAOYSA-N
XLogP5.32
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide with MolForge

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Related Compounds

15-chloro-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
CID 994070
N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
CID 3370650
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
CID 993900
5-tert-butyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466318
3-bromo-5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462361
N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
CID 3610092
(4-benzhydrylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
CID 1207960
1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-4-carboxamide
CID 19474492
[4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
CID 3124862
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449481
(4-benzhydrylpiperazin-4-ium-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
CID 5045228
2,4-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284921

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
The IUPAC name of N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide (CID 993939) is N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide.
What is the SMILES notation for N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
The canonical SMILES for N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide is Cc1ccccc1Cn1ccc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)n1.
What is the InChIKey of N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
The InChIKey is RBAHNWWSLBIRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O/c1-16-6-2-3-8-18(16)15-35-13-12-22(34-35)31-26(37)21-14-23-32-24-19-9-5-4-7-17(19)10-11-20(24)25(27(28,29)30)36(23)33-21/h2-9,12-14H,10-11,15H2,1H3,(H,31,34,37).
What are the key properties of N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide is sourced from PubChem (CID 993939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).