N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide

C35H36N8O3 — CID 130447732

IUPACN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide
SMILESC=Cc1cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccn2)c1C
InChIInChI=1S/C35H36N8O3/c1-5-23-18-28(35(46)42(22(23)4)30-8-6-7-15-37-30)33(44)40-26-11-9-24(10-12-26)27-19-29(43-31(27)32(36)38-20-39-43)25-13-16-41(17-14-25)34(45)21(2)3/h5-12,15,18-21,25H,1,13-14,16-17H2,2-4H3,(H,40,44)(H2,36,38,39)
InChIKeyUWEPDXRWXPCTQS-UHFFFAOYSA-N
MW616.73 g/mol
LogP5.09
Rot. Bonds7

About N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide

N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide (PubChem CID 130447732) has the molecular formula C35H36N8O3 and a molecular weight of 616.73 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide
PubChem CID130447732
Molecular FormulaC35H36N8O3
Molecular Weight616.73 g/mol
Exact Mass616.29
IUPAC NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide
SMILESC=Cc1cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccn2)c1C
InChIInChI=1S/C35H36N8O3/c1-5-23-18-28(35(46)42(22(23)4)30-8-6-7-15-37-30)33(44)40-26-11-9-24(10-12-26)27-19-29(43-31(27)32(36)38-20-39-43)25-13-16-41(17-14-25)34(45)21(2)3/h5-12,15,18-21,25H,1,13-14,16-17H2,2-4H3,(H,40,44)(H2,36,38,39)
InChIKeyUWEPDXRWXPCTQS-UHFFFAOYSA-N
XLogP5.09
TPSA140.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide (CID 130447732) is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide is C=Cc1cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)C(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccn2)c1C.
What is the InChIKey of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide?
The InChIKey is UWEPDXRWXPCTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O3/c1-5-23-18-28(35(46)42(22(23)4)30-8-6-7-15-37-30)33(44)40-26-11-9-24(10-12-26)27-19-29(43-31(27)32(36)38-20-39-43)25-13-16-41(17-14-25)34(45)21(2)3/h5-12,15,18-21,25H,1,13-14,16-17H2,2-4H3,(H,40,44)(H2,36,38,39).
What are the key properties of N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide?
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide has a molecular weight of 616.73 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 130447732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).