4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide

C23H28N8O2 — CID 170657368

IUPAC4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide
SMILESCNC(=O)C1(C)CCC(Nc2nc(OC)c3c(-c4ccc5nnn(C)c5c4)ccn3n2)CC1
InChIInChI=1S/C23H28N8O2/c1-23(21(32)24-2)10-7-15(8-11-23)25-22-26-20(33-4)19-16(9-12-31(19)28-22)14-5-6-17-18(13-14)30(3)29-27-17/h5-6,9,12-13,15H,7-8,10-11H2,1-4H3,(H,24,32)(H,25,28)
InChIKeyLGOUOYVRNVXPED-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.79
Rot. Bonds5

About 4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide

4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide (PubChem CID 170657368) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide
PubChem CID170657368
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide
SMILESCNC(=O)C1(C)CCC(Nc2nc(OC)c3c(-c4ccc5nnn(C)c5c4)ccn3n2)CC1
InChIInChI=1S/C23H28N8O2/c1-23(21(32)24-2)10-7-15(8-11-23)25-22-26-20(33-4)19-16(9-12-31(19)28-22)14-5-6-17-18(13-14)30(3)29-27-17/h5-6,9,12-13,15H,7-8,10-11H2,1-4H3,(H,24,32)(H,25,28)
InChIKeyLGOUOYVRNVXPED-UHFFFAOYSA-N
XLogP2.79
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide (CID 170657368) is 4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide is CNC(=O)C1(C)CCC(Nc2nc(OC)c3c(-c4ccc5nnn(C)c5c4)ccn3n2)CC1.
What is the InChIKey of 4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide?
The InChIKey is LGOUOYVRNVXPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-23(21(32)24-2)10-7-15(8-11-23)25-22-26-20(33-4)19-16(9-12-31(19)28-22)14-5-6-17-18(13-14)30(3)29-27-17/h5-6,9,12-13,15H,7-8,10-11H2,1-4H3,(H,24,32)(H,25,28).
What are the key properties of 4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide?
4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 170657368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).