4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C18H23F3N8 — CID 162645076

IUPAC4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCN(C)C1CCC(Nc2nc(Nc3cnn(C(F)(F)F)c3)nn3cccc23)CC1
InChIInChI=1S/C18H23F3N8/c1-27(2)14-7-5-12(6-8-14)23-16-15-4-3-9-28(15)26-17(25-16)24-13-10-22-29(11-13)18(19,20)21/h3-4,9-12,14H,5-8H2,1-2H3,(H2,23,24,25,26)
InChIKeyFYFSPRNHVMIDJP-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.43
Rot. Bonds5

About 4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 162645076) has the molecular formula C18H23F3N8 and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID162645076
Molecular FormulaC18H23F3N8
Molecular Weight408.43 g/mol
Exact Mass408.20
IUPAC Name4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCN(C)C1CCC(Nc2nc(Nc3cnn(C(F)(F)F)c3)nn3cccc23)CC1
InChIInChI=1S/C18H23F3N8/c1-27(2)14-7-5-12(6-8-14)23-16-15-4-3-9-28(15)26-17(25-16)24-13-10-22-29(11-13)18(19,20)21/h3-4,9-12,14H,5-8H2,1-2H3,(H2,23,24,25,26)
InChIKeyFYFSPRNHVMIDJP-UHFFFAOYSA-N
XLogP3.43
TPSA75.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 162645076) is 4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CN(C)C1CCC(Nc2nc(Nc3cnn(C(F)(F)F)c3)nn3cccc23)CC1.
What is the InChIKey of 4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is FYFSPRNHVMIDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N8/c1-27(2)14-7-5-12(6-8-14)23-16-15-4-3-9-28(15)26-17(25-16)24-13-10-22-29(11-13)18(19,20)21/h3-4,9-12,14H,5-8H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 408.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(dimethylamino)cyclohexyl]-2-N-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 162645076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).