N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide

C27H25FN6O4 — CID 175690573

IUPACN-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(C)c1-n1nc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)n(C)c1=O
InChIInChI=1S/C27H25FN6O4/c1-15-5-4-6-16(2)23(15)34-27(37)33(3)24(32-34)26(36)30-18-9-10-21(20(28)13-18)38-19-11-12-29-22(14-19)31-25(35)17-7-8-17/h4-6,9-14,17H,7-8H2,1-3H3,(H,30,36)(H,29,31,35)
InChIKeyJJLJRFXOWOJLSK-UHFFFAOYSA-N
MW516.53 g/mol
LogP4.12
Rot. Bonds7

About N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide

N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide (PubChem CID 175690573) has the molecular formula C27H25FN6O4 and a molecular weight of 516.53 g/mol. Its IUPAC name is N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
PubChem CID175690573
Molecular FormulaC27H25FN6O4
Molecular Weight516.53 g/mol
Exact Mass516.19
IUPAC NameN-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(C)c1-n1nc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)n(C)c1=O
InChIInChI=1S/C27H25FN6O4/c1-15-5-4-6-16(2)23(15)34-27(37)33(3)24(32-34)26(36)30-18-9-10-21(20(28)13-18)38-19-11-12-29-22(14-19)31-25(35)17-7-8-17/h4-6,9-14,17H,7-8H2,1-3H3,(H,30,36)(H,29,31,35)
InChIKeyJJLJRFXOWOJLSK-UHFFFAOYSA-N
XLogP4.12
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-bromophenyl)-N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 175690442
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]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
N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233810
N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 123174227
N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-phosphanylphenyl]-1-phenyl-5-(trifluoromethyl)imidazole-4-carboxamide
CID 167270176
N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233969
1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
CID 175430328

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
The IUPAC name of 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) is N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is Cc1cccc(C)c1-n1nc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)n(C)c1=O.
What is the InChIKey of N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
The InChIKey is JJLJRFXOWOJLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O4/c1-15-5-4-6-16(2)23(15)34-27(37)33(3)24(32-34)26(36)30-18-9-10-21(20(28)13-18)38-19-11-12-29-22(14-19)31-25(35)17-7-8-17/h4-6,9-14,17H,7-8H2,1-3H3,(H,30,36)(H,29,31,35).
What are the key properties of N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide has a molecular weight of 516.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175690573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).