2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C27H34FN3O3 — CID 159057252

IUPAC2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1c(F)nn2C)C1CCOCC1
InChIInChI=1S/C27H34FN3O3/c1-6-31(19-9-11-34-12-10-19)26-18(4)21(15-22-25(26)27(28)29-30(22)5)23(32)8-7-20-17(3)13-16(2)14-24(20)33/h13,15,19H,6-12,14H2,1-5H3
InChIKeyYRWZMXVXLURGGH-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.22
Rot. Bonds7

About 2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 159057252) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID159057252
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1c(F)nn2C)C1CCOCC1
InChIInChI=1S/C27H34FN3O3/c1-6-31(19-9-11-34-12-10-19)26-18(4)21(15-22-25(26)27(28)29-30(22)5)23(32)8-7-20-17(3)13-16(2)14-24(20)33/h13,15,19H,6-12,14H2,1-5H3
InChIKeyYRWZMXVXLURGGH-UHFFFAOYSA-N
XLogP5.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide
CID 162678210
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazole-6-carboxamide
CID 162678237
4-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide
CID 162678204
5-ethyl-4-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-1-methylindazole-6-carboxamide
CID 162678215
4-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-2,5-dimethylindazole-6-carboxamide
CID 162678241
1-[3-(4-fluorophenyl)-1-(tetrahydropyran-2-yl)-1H-indazol-5-yl]-2-phenylethan-1-one
CID 22480001
1-[3-(4-fluorophenyl)-1-perhydro-2H-pyran-2-yl-1H-indazol-5-yl]ethan-1-one
CID 22480112
1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide
CID 137477406
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazole-6-carboxamide
CID 137484757
4-[ethyl(oxan-4-yl)amino]-3-fluoro-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide
CID 137484843
3-Ethyl-2-[3-[4-[ethyl-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-5-methylcyclohexa-2,4-dien-1-one
CID 154623700
2-[3-[4-[Ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one
CID 157099743

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 159057252) is 2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1c(F)nn2C)C1CCOCC1.
What is the InChIKey of 2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is YRWZMXVXLURGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-6-31(19-9-11-34-12-10-19)26-18(4)21(15-22-25(26)27(28)29-30(22)5)23(32)8-7-20-17(3)13-16(2)14-24(20)33/h13,15,19H,6-12,14H2,1-5H3.
What are the key properties of 2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 467.59 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 159057252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).