1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide

C29H37N9O4 — CID 137363414

IUPAC1-[7-(piperidin-1-ylmethyl)-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(N4CCCC4C(N)=O)nn4c(CN5CCCCC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C29H37N9O4/c1-40-23-14-20(15-24(41-2)26(23)42-3)36-17-25(31-18-36)32-28-22-10-9-19(16-35-11-5-4-6-12-35)38(22)34-29(33-28)37-13-7-8-21(37)27(30)39/h9-10,14-15,17-18,21H,4-8,11-13,16H2,1-3H3,(H2,30,39)(H,32,33,34)
InChIKeyGHBJCIDSHNPJAQ-UHFFFAOYSA-N
MW575.67 g/mol
LogP3.12
Rot. Bonds10

About 1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide

1-[7-(piperidin-1-ylmethyl)-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 137363414) has the molecular formula C29H37N9O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is 1-[7-(piperidin-1-ylmethyl)-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 Name1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
PubChem CID137363414
Molecular FormulaC29H37N9O4
Molecular Weight575.67 g/mol
Exact Mass575.30
IUPAC Name1-[7-(piperidin-1-ylmethyl)-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(N4CCCC4C(N)=O)nn4c(CN5CCCCC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C29H37N9O4/c1-40-23-14-20(15-24(41-2)26(23)42-3)36-17-25(31-18-36)32-28-22-10-9-19(16-35-11-5-4-6-12-35)38(22)34-29(33-28)37-13-7-8-21(37)27(30)39/h9-10,14-15,17-18,21H,4-8,11-13,16H2,1-3H3,(H2,30,39)(H,32,33,34)
InChIKeyGHBJCIDSHNPJAQ-UHFFFAOYSA-N
XLogP3.12
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(piperidin-1-ylmethyl)-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 1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (CID 137363414) is 1-[7-(piperidin-1-ylmethyl)-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 1-[7-(piperidin-1-ylmethyl)-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 1-[7-(piperidin-1-ylmethyl)-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(N4CCCC4C(N)=O)nn4c(CN5CCCCC5)ccc34)c2)cc(OC)c1OC.
What is the InChIKey of 1-[7-(piperidin-1-ylmethyl)-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 GHBJCIDSHNPJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O4/c1-40-23-14-20(15-24(41-2)26(23)42-3)36-17-25(31-18-36)32-28-22-10-9-19(16-35-11-5-4-6-12-35)38(22)34-29(33-28)37-13-7-8-21(37)27(30)39/h9-10,14-15,17-18,21H,4-8,11-13,16H2,1-3H3,(H2,30,39)(H,32,33,34).
What are the key properties of 1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
1-[7-(piperidin-1-ylmethyl)-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 575.67 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(piperidin-1-ylmethyl)-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 137363414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).