5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide

C23H24ClN7O3 — CID 142498603

IUPAC5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide
SMILESCOc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NC2CCCC2)c1OC
InChIInChI=1S/C23H24ClN7O3/c1-33-18-11-15(10-16(20(18)34-2)22(32)26-14-6-3-4-7-14)30-12-19(25-13-30)27-21-17-8-5-9-31(17)29-23(24)28-21/h5,8-14H,3-4,6-7H2,1-2H3,(H,26,32)(H,27,28,29)
InChIKeyGVKIPBRTOIPBDT-UHFFFAOYSA-N
MW481.94 g/mol
LogP4.00
Rot. Bonds7

About 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide

5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide (PubChem CID 142498603) has the molecular formula C23H24ClN7O3 and a molecular weight of 481.94 g/mol. Its IUPAC name is 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide.

Molecular Properties

Compound Name5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide
PubChem CID142498603
Molecular FormulaC23H24ClN7O3
Molecular Weight481.94 g/mol
Exact Mass481.16
IUPAC Name5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide
SMILESCOc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NC2CCCC2)c1OC
InChIInChI=1S/C23H24ClN7O3/c1-33-18-11-15(10-16(20(18)34-2)22(32)26-14-6-3-4-7-14)30-12-19(25-13-30)27-21-17-8-5-9-31(17)29-23(24)28-21/h5,8-14H,3-4,6-7H2,1-2H3,(H,26,32)(H,27,28,29)
InChIKeyGVKIPBRTOIPBDT-UHFFFAOYSA-N
XLogP4.00
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide?
The IUPAC name of 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide (CID 142498603) is 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide.
What is the SMILES notation for 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide?
The canonical SMILES for 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide is COc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NC2CCCC2)c1OC.
What is the InChIKey of 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide?
The InChIKey is GVKIPBRTOIPBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O3/c1-33-18-11-15(10-16(20(18)34-2)22(32)26-14-6-3-4-7-14)30-12-19(25-13-30)27-21-17-8-5-9-31(17)29-23(24)28-21/h5,8-14H,3-4,6-7H2,1-2H3,(H,26,32)(H,27,28,29).
What are the key properties of 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide?
5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide has a molecular weight of 481.94 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide is sourced from PubChem (CID 142498603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).