2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide

C28H31N9O — CID 58529842

IUPAC2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(c2cc(-c3ccc4cn(Cc5ccccn5)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C28H31N9O/c1-34(2)26(38)17-35-11-8-19(9-12-35)25-14-23(27-28(29)31-18-32-37(25)27)20-6-7-21-15-36(33-24(21)13-20)16-22-5-3-4-10-30-22/h3-7,10,13-15,18-19H,8-9,11-12,16-17H2,1-2H3,(H2,29,31,32)
InChIKeyUCMGVEMBLMYWGE-UHFFFAOYSA-N
MW509.62 g/mol
LogP3.04
Rot. Bonds6

About 2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide

2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 58529842) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is 2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID58529842
Molecular FormulaC28H31N9O
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(c2cc(-c3ccc4cn(Cc5ccccn5)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C28H31N9O/c1-34(2)26(38)17-35-11-8-19(9-12-35)25-14-23(27-28(29)31-18-32-37(25)27)20-6-7-21-15-36(33-24(21)13-20)16-22-5-3-4-10-30-22/h3-7,10,13-15,18-19H,8-9,11-12,16-17H2,1-2H3,(H2,29,31,32)
InChIKeyUCMGVEMBLMYWGE-UHFFFAOYSA-N
XLogP3.04
TPSA110.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide (CID 58529842) is 2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCC(c2cc(-c3ccc4cn(Cc5ccccn5)nc4c3)c3c(N)ncnn23)CC1.
What is the InChIKey of 2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is UCMGVEMBLMYWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-34(2)26(38)17-35-11-8-19(9-12-35)25-14-23(27-28(29)31-18-32-37(25)27)20-6-7-21-15-36(33-24(21)13-20)16-22-5-3-4-10-30-22/h3-7,10,13-15,18-19H,8-9,11-12,16-17H2,1-2H3,(H2,29,31,32).
What are the key properties of 2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide?
2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 509.62 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-5-[2-(pyridin-2-ylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 58529842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).