4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C31H27F2N7O3 — CID 175734487

IUPAC4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCC(=O)N1CCC(c2cc(-c3ccc(-c4ccn(-c5ccc(F)cc5)c(=O)c4C(N)=O)cc3F)c3c(N)ncnn23)CC1
InChIInChI=1S/C31H27F2N7O3/c1-17(41)38-11-8-18(9-12-38)26-15-24(28-29(34)36-16-37-40(26)28)23-7-2-19(14-25(23)33)22-10-13-39(31(43)27(22)30(35)42)21-5-3-20(32)4-6-21/h2-7,10,13-16,18H,8-9,11-12H2,1H3,(H2,35,42)(H2,34,36,37)
InChIKeyDIFQLRKBUIWDHP-UHFFFAOYSA-N
MW583.60 g/mol
LogP3.90
Rot. Bonds5

About 4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 175734487) has the molecular formula C31H27F2N7O3 and a molecular weight of 583.60 g/mol. Its IUPAC name is 4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID175734487
Molecular FormulaC31H27F2N7O3
Molecular Weight583.60 g/mol
Exact Mass583.21
IUPAC Name4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCC(=O)N1CCC(c2cc(-c3ccc(-c4ccn(-c5ccc(F)cc5)c(=O)c4C(N)=O)cc3F)c3c(N)ncnn23)CC1
InChIInChI=1S/C31H27F2N7O3/c1-17(41)38-11-8-18(9-12-38)26-15-24(28-29(34)36-16-37-40(26)28)23-7-2-19(14-25(23)33)22-10-13-39(31(43)27(22)30(35)42)21-5-3-20(32)4-6-21/h2-7,10,13-16,18H,8-9,11-12H2,1H3,(H2,35,42)(H2,34,36,37)
InChIKeyDIFQLRKBUIWDHP-UHFFFAOYSA-N
XLogP3.90
TPSA141.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide with MolForge

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Related Compounds

4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
CID 175734522
methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 146175161
N-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 131980466
4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
CID 130447831
N-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
CID 131980464
6-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-2,4-dioxo-3-phenylpyrimidine-5-carboxamide
CID 175734485
N-[4-[4-amino-7-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 146047857
methyl 5-[[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]carbamoyl]-3-bromo-1-(4-fluorophenyl)-6-oxopyridine-2-carboxylate
CID 150720176
1-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59231938
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2,5-difluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 130466309
4-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-pyridin-3-ylpyridine-3-carboxamide
CID 175734496
1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59232064

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of 4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 175734487) is 4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for 4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is CC(=O)N1CCC(c2cc(-c3ccc(-c4ccn(-c5ccc(F)cc5)c(=O)c4C(N)=O)cc3F)c3c(N)ncnn23)CC1.
What is the InChIKey of 4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is DIFQLRKBUIWDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N7O3/c1-17(41)38-11-8-18(9-12-38)26-15-24(28-29(34)36-16-37-40(26)28)23-7-2-19(14-25(23)33)22-10-13-39(31(43)27(22)30(35)42)21-5-3-20(32)4-6-21/h2-7,10,13-16,18H,8-9,11-12H2,1H3,(H2,35,42)(H2,34,36,37).
What are the key properties of 4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 583.60 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 175734487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).