N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C32H31FN8O3 — CID 130447705

IUPACN-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCN(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C32H31FN8O3/c1-38(2)32(44)39-16-13-21(14-17-39)27-18-26(28-29(34)35-19-36-41(27)28)20-5-9-23(10-6-20)37-30(42)25-4-3-15-40(31(25)43)24-11-7-22(33)8-12-24/h3-12,15,18-19,21H,13-14,16-17H2,1-2H3,(H,37,42)(H2,34,35,36)
InChIKeyGGVGDODWBCTHMO-UHFFFAOYSA-N
MW594.65 g/mol
LogP4.38
Rot. Bonds5

About N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 130447705) has the molecular formula C32H31FN8O3 and a molecular weight of 594.65 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID130447705
Molecular FormulaC32H31FN8O3
Molecular Weight594.65 g/mol
Exact Mass594.25
IUPAC NameN-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCN(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C32H31FN8O3/c1-38(2)32(44)39-16-13-21(14-17-39)27-18-26(28-29(34)35-19-36-41(27)28)20-5-9-23(10-6-20)37-30(42)25-4-3-15-40(31(25)43)24-11-7-22(33)8-12-24/h3-12,15,18-19,21H,13-14,16-17H2,1-2H3,(H,37,42)(H2,34,35,36)
InChIKeyGGVGDODWBCTHMO-UHFFFAOYSA-N
XLogP4.38
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 130447705) is N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is CN(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnn23)CC1.
What is the InChIKey of N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is GGVGDODWBCTHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O3/c1-38(2)32(44)39-16-13-21(14-17-39)27-18-26(28-29(34)35-19-36-41(27)28)20-5-9-23(10-6-20)37-30(42)25-4-3-15-40(31(25)43)24-11-7-22(33)8-12-24/h3-12,15,18-19,21H,13-14,16-17H2,1-2H3,(H,37,42)(H2,34,35,36).
What are the key properties of N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 594.65 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 130447705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).