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

C22H19F3N6O — CID 3370650

IUPACN-[(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
SMILESCc1c(CNC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)cnn1C
InChIInChI=1S/C22H19F3N6O/c1-12-14(11-27-30(12)2)10-26-21(32)17-9-18-28-19-15-6-4-3-5-13(15)7-8-16(19)20(22(23,24)25)31(18)29-17/h3-6,9,11H,7-8,10H2,1-2H3,(H,26,32)
InChIKeyRVFYMKMTTOPSOQ-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.49
Rot. Bonds3

About 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

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 (PubChem CID 3370650) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID3370650
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC NameN-[(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
SMILESCc1c(CNC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)cnn1C
InChIInChI=1S/C22H19F3N6O/c1-12-14(11-27-30(12)2)10-26-21(32)17-9-18-28-19-15-6-4-3-5-13(15)7-8-16(19)20(22(23,24)25)31(18)29-17/h3-6,9,11H,7-8,10H2,1-2H3,(H,26,32)
InChIKeyRVFYMKMTTOPSOQ-UHFFFAOYSA-N
XLogP3.49
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CNC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)cnn1C.
What is the InChIKey of 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?
The InChIKey is RVFYMKMTTOPSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c1-12-14(11-27-30(12)2)10-26-21(32)17-9-18-28-19-15-6-4-3-5-13(15)7-8-16(19)20(22(23,24)25)31(18)29-17/h3-6,9,11H,7-8,10H2,1-2H3,(H,26,32).
What are the key properties of 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?
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 has a molecular weight of 440.43 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3370650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).