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

C33H33FN8O3 — CID 130447663

IUPACN-[4-[4-amino-7-[1-[ethyl(methyl)carbamoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCCN(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C33H33FN8O3/c1-3-39(2)33(45)40-17-14-22(15-18-40)28-19-27(29-30(35)36-20-37-42(28)29)21-6-10-24(11-7-21)38-31(43)26-5-4-16-41(32(26)44)25-12-8-23(34)9-13-25/h4-13,16,19-20,22H,3,14-15,17-18H2,1-2H3,(H,38,43)(H2,35,36,37)
InChIKeyZMODBJGIKIUPSW-UHFFFAOYSA-N
MW608.68 g/mol
LogP4.77
Rot. Bonds6

About N-[4-[4-amino-7-[1-[ethyl(methyl)carbamoyl]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-[ethyl(methyl)carbamoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 130447663) has the molecular formula C33H33FN8O3 and a molecular weight of 608.68 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[ethyl(methyl)carbamoyl]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-[ethyl(methyl)carbamoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID130447663
Molecular FormulaC33H33FN8O3
Molecular Weight608.68 g/mol
Exact Mass608.27
IUPAC NameN-[4-[4-amino-7-[1-[ethyl(methyl)carbamoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCCN(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C33H33FN8O3/c1-3-39(2)33(45)40-17-14-22(15-18-40)28-19-27(29-30(35)36-20-37-42(28)29)21-6-10-24(11-7-21)38-31(43)26-5-4-16-41(32(26)44)25-12-8-23(34)9-13-25/h4-13,16,19-20,22H,3,14-15,17-18H2,1-2H3,(H,38,43)(H2,35,36,37)
InChIKeyZMODBJGIKIUPSW-UHFFFAOYSA-N
XLogP4.77
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-[ethyl(methyl)carbamoyl]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-[ethyl(methyl)carbamoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 130447663) is N-[4-[4-amino-7-[1-[ethyl(methyl)carbamoyl]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-[ethyl(methyl)carbamoyl]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-[ethyl(methyl)carbamoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is CCN(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-[ethyl(methyl)carbamoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is ZMODBJGIKIUPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O3/c1-3-39(2)33(45)40-17-14-22(15-18-40)28-19-27(29-30(35)36-20-37-42(28)29)21-6-10-24(11-7-21)38-31(43)26-5-4-16-41(32(26)44)25-12-8-23(34)9-13-25/h4-13,16,19-20,22H,3,14-15,17-18H2,1-2H3,(H,38,43)(H2,35,36,37).
What are the key properties of N-[4-[4-amino-7-[1-[ethyl(methyl)carbamoyl]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-[ethyl(methyl)carbamoyl]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 608.68 g/mol, XLogP of 4.77, 6 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-[ethyl(methyl)carbamoyl]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 130447663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).