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

C30H26F2N6O2 — CID 131980466

IUPACN-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESNc1ncnn2c(C3CCCCC3)cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c12
InChIInChI=1S/C30H26F2N6O2/c31-19-8-11-21(12-9-19)37-14-4-7-23(30(37)40)29(39)36-20-10-13-22(25(32)15-20)24-16-26(18-5-2-1-3-6-18)38-27(24)28(33)34-17-35-38/h4,7-18H,1-3,5-6H2,(H,36,39)(H2,33,34,35)
InChIKeyWLQUEAZZLKJRPB-UHFFFAOYSA-N
MW540.57 g/mol
LogP5.71
Rot. Bonds5

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

N-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 131980466) has the molecular formula C30H26F2N6O2 and a molecular weight of 540.57 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID131980466
Molecular FormulaC30H26F2N6O2
Molecular Weight540.57 g/mol
Exact Mass540.21
IUPAC NameN-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESNc1ncnn2c(C3CCCCC3)cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c12
InChIInChI=1S/C30H26F2N6O2/c31-19-8-11-21(12-9-19)37-14-4-7-23(30(37)40)29(39)36-20-10-13-22(25(32)15-20)24-16-26(18-5-2-1-3-6-18)38-27(24)28(33)34-17-35-38/h4,7-18H,1-3,5-6H2,(H,36,39)(H2,33,34,35)
InChIKeyWLQUEAZZLKJRPB-UHFFFAOYSA-N
XLogP5.71
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[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
N-cyclohexyl-1-[4-[(4-fluorobenzoyl)amino]phenyl]-2-oxopyridine-3-carboxamide
CID 53119458
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
N-[4-[4-amino-7-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-2-oxo-1-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide
CID 169041290
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-[(2-amino-3-prop-1-ynyl-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 155555771
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-[2-fluoro-4-[(2-oxo-1-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 169041311
N-[3-fluoro-4-[[6-[(2R)-2-methyloxocan-4-yl]-1H-indazol-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 143930542
N-[3-fluoro-4-[[6-(2-methyloxocan-4-yl)-1H-indazol-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 91171570

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of 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) is N-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is Nc1ncnn2c(C3CCCCC3)cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c12.
What is the InChIKey of N-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is WLQUEAZZLKJRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O2/c31-19-8-11-21(12-9-19)37-14-4-7-23(30(37)40)29(39)36-20-10-13-22(25(32)15-20)24-16-26(18-5-2-1-3-6-18)38-27(24)28(33)34-17-35-38/h4,7-18H,1-3,5-6H2,(H,36,39)(H2,33,34,35).
What are the key properties of N-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
N-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 131980466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).