1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide

C25H20BrFN6O4 — CID 175690442

IUPAC1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
SMILESCn1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)nn(-c2ccccc2Br)c1=O
InChIInChI=1S/C25H20BrFN6O4/c1-32-22(31-33(25(32)36)19-5-3-2-4-17(19)26)24(35)29-15-8-9-20(18(27)12-15)37-16-10-11-28-21(13-16)30-23(34)14-6-7-14/h2-5,8-14H,6-7H2,1H3,(H,29,35)(H,28,30,34)
InChIKeyLWZBGDUGYIRGRL-UHFFFAOYSA-N
MW567.38 g/mol
LogP4.26
Rot. Bonds7

About 1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide

1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide (PubChem CID 175690442) has the molecular formula C25H20BrFN6O4 and a molecular weight of 567.38 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
PubChem CID175690442
Molecular FormulaC25H20BrFN6O4
Molecular Weight567.38 g/mol
Exact Mass566.07
IUPAC Name1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
SMILESCn1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)nn(-c2ccccc2Br)c1=O
InChIInChI=1S/C25H20BrFN6O4/c1-32-22(31-33(25(32)36)19-5-3-2-4-17(19)26)24(35)29-15-8-9-20(18(27)12-15)37-16-10-11-28-21(13-16)30-23(34)14-6-7-14/h2-5,8-14H,6-7H2,1H3,(H,29,35)(H,28,30,34)
InChIKeyLWZBGDUGYIRGRL-UHFFFAOYSA-N
XLogP4.26
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 175690573
2-(3-chlorophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 162660316
N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 162664657
N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 162670779
N-[4-[2-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233803
N-[4-[2-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233904
N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide
CID 167270176
N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233810
N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde;ethane;N-[4-[2-fluoro-4-(methylamino)phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 144565430
1-(2-bromo-4-fluorophenyl)-2-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]imidazole-4-carboxamide
CID 175690299
N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233969
N-[4-(2-bromo-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]cyclopropanecarboxamide
CID 169032827

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide (CID 175690442) is 1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is Cn1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)nn(-c2ccccc2Br)c1=O.
What is the InChIKey of 1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
The InChIKey is LWZBGDUGYIRGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN6O4/c1-32-22(31-33(25(32)36)19-5-3-2-4-17(19)26)24(35)29-15-8-9-20(18(27)12-15)37-16-10-11-28-21(13-16)30-23(34)14-6-7-14/h2-5,8-14H,6-7H2,1H3,(H,29,35)(H,28,30,34).
What are the key properties of 1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide has a molecular weight of 567.38 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175690442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).