(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide

C23H26N8O4 — CID 137363068

IUPAC(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4C(N)=O)nn4cccc34)c2)cc(OC)c1OC
InChIInChI=1S/C23H26N8O4/c1-33-17-10-14(11-18(34-2)20(17)35-3)29-12-19(25-13-29)26-22-16-7-5-9-31(16)28-23(27-22)30-8-4-6-15(30)21(24)32/h5,7,9-13,15H,4,6,8H2,1-3H3,(H2,24,32)(H,26,27,28)/t15-/m1/s1
InChIKeyMOWAWAXYPHIMNU-OAHLLOKOSA-N
MW478.51 g/mol
LogP2.14
Rot. Bonds8

About (2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide

(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 137363068) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is (2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
PubChem CID137363068
Molecular FormulaC23H26N8O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4C(N)=O)nn4cccc34)c2)cc(OC)c1OC
InChIInChI=1S/C23H26N8O4/c1-33-17-10-14(11-18(34-2)20(17)35-3)29-12-19(25-13-29)26-22-16-7-5-9-31(16)28-23(27-22)30-8-4-6-15(30)21(24)32/h5,7,9-13,15H,4,6,8H2,1-3H3,(H2,24,32)(H,26,27,28)/t15-/m1/s1
InChIKeyMOWAWAXYPHIMNU-OAHLLOKOSA-N
XLogP2.14
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (CID 137363068) is (2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4C(N)=O)nn4cccc34)c2)cc(OC)c1OC.
What is the InChIKey of (2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is MOWAWAXYPHIMNU-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26N8O4/c1-33-17-10-14(11-18(34-2)20(17)35-3)29-12-19(25-13-29)26-22-16-7-5-9-31(16)28-23(27-22)30-8-4-6-15(30)21(24)32/h5,7,9-13,15H,4,6,8H2,1-3H3,(H2,24,32)(H,26,27,28)/t15-/m1/s1.
What are the key properties of (2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 478.51 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137363068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).