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)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide

C37H37FN8O4 — CID 130447751

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)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
SMILESCCN(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cc5c(n(-c6ccc(F)cc6)c4=O)CCCC5=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C37H37FN8O4/c1-3-43(2)37(50)44-17-15-23(16-18-44)31-20-27(33-34(39)40-21-41-46(31)33)22-7-11-25(12-8-22)42-35(48)29-19-28-30(5-4-6-32(28)47)45(36(29)49)26-13-9-24(38)10-14-26/h7-14,19-21,23H,3-6,15-18H2,1-2H3,(H,42,48)(H2,39,40,41)
InChIKeyHSXPKDPRRLEBQG-UHFFFAOYSA-N
MW676.75 g/mol
LogP5.29
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)-2,5-dioxo-7,8-dihydro-6H-quinoline-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)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide (PubChem CID 130447751) has the molecular formula C37H37FN8O4 and a molecular weight of 676.75 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)-2,5-dioxo-7,8-dihydro-6H-quinoline-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)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
PubChem CID130447751
Molecular FormulaC37H37FN8O4
Molecular Weight676.75 g/mol
Exact Mass676.29
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)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
SMILESCCN(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cc5c(n(-c6ccc(F)cc6)c4=O)CCCC5=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C37H37FN8O4/c1-3-43(2)37(50)44-17-15-23(16-18-44)31-20-27(33-34(39)40-21-41-46(31)33)22-7-11-25(12-8-22)42-35(48)29-19-28-30(5-4-6-32(28)47)45(36(29)49)26-13-9-24(38)10-14-26/h7-14,19-21,23H,3-6,15-18H2,1-2H3,(H,42,48)(H2,39,40,41)
InChIKeyHSXPKDPRRLEBQG-UHFFFAOYSA-N
XLogP5.29
TPSA147.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.75
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide with MolForge

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Related Compounds

N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
CID 130447658
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
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
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-bromo-6-(ethoxymethyl)-2-oxo-1-phenylpyridine-3-carboxamide
CID 130447818
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
tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 130447752
tert-butyl 4-[4-amino-5-[4-[(5-cyano-6-methyl-2-oxo-1-phenylpyridine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 130447704
tert-butyl 4-[4-amino-5-[4-[[6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-phenylpyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 130447870
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyrimidin-2-ylpyrimidine-5-carboxamide
CID 130466343
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
N-[4-[4-amino-7-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 166937788
N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane
CID 145377920

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)-2,5-dioxo-7,8-dihydro-6H-quinoline-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)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide (CID 130447751) 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)-2,5-dioxo-7,8-dihydro-6H-quinoline-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)-2,5-dioxo-7,8-dihydro-6H-quinoline-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)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide is CCN(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cc5c(n(-c6ccc(F)cc6)c4=O)CCCC5=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)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide?
The InChIKey is HSXPKDPRRLEBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN8O4/c1-3-43(2)37(50)44-17-15-23(16-18-44)31-20-27(33-34(39)40-21-41-46(31)33)22-7-11-25(12-8-22)42-35(48)29-19-28-30(5-4-6-32(28)47)45(36(29)49)26-13-9-24(38)10-14-26/h7-14,19-21,23H,3-6,15-18H2,1-2H3,(H,42,48)(H2,39,40,41).
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)-2,5-dioxo-7,8-dihydro-6H-quinoline-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)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide has a molecular weight of 676.75 g/mol, XLogP of 5.29, 6 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-[ethyl(methyl)carbamoyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide is sourced from PubChem (CID 130447751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).