N-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide

C24H19F3N8O2 — CID 139348700

IUPACN-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1NC(=O)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C24H19F3N8O2/c1-37-23-17(33-22(36)18-11-34(13-31-18)10-14-5-3-2-4-6-14)7-15(9-29-23)19-8-16(24(25,26)27)20-21(28)30-12-32-35(19)20/h2-9,11-13H,10H2,1H3,(H,33,36)(H2,28,30,32)
InChIKeyLDVVHHZRDPGOTH-UHFFFAOYSA-N
MW508.46 g/mol
LogP3.90
Rot. Bonds6

About N-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide

N-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide (PubChem CID 139348700) has the molecular formula C24H19F3N8O2 and a molecular weight of 508.46 g/mol. Its IUPAC name is N-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide
PubChem CID139348700
Molecular FormulaC24H19F3N8O2
Molecular Weight508.46 g/mol
Exact Mass508.16
IUPAC NameN-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1NC(=O)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C24H19F3N8O2/c1-37-23-17(33-22(36)18-11-34(13-31-18)10-14-5-3-2-4-6-14)7-15(9-29-23)19-8-16(24(25,26)27)20-21(28)30-12-32-35(19)20/h2-9,11-13H,10H2,1H3,(H,33,36)(H2,28,30,32)
InChIKeyLDVVHHZRDPGOTH-UHFFFAOYSA-N
XLogP3.90
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide?
The IUPAC name of N-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide (CID 139348700) is N-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide.
What is the SMILES notation for N-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide?
The canonical SMILES for N-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1NC(=O)c1cn(Cc2ccccc2)cn1.
What is the InChIKey of N-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide?
The InChIKey is LDVVHHZRDPGOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8O2/c1-37-23-17(33-22(36)18-11-34(13-31-18)10-14-5-3-2-4-6-14)7-15(9-29-23)19-8-16(24(25,26)27)20-21(28)30-12-32-35(19)20/h2-9,11-13H,10H2,1H3,(H,33,36)(H2,28,30,32).
What are the key properties of N-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide?
N-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide has a molecular weight of 508.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-1-benzylimidazole-4-carboxamide is sourced from PubChem (CID 139348700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).