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

C27H33F2N3O3 — CID 158080545

IUPAC2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-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)cc2c1cnn2C(F)F)C1CCOCC1
InChIInChI=1S/C27H33F2N3O3/c1-5-31(19-8-10-35-11-9-19)26-18(4)21(14-23-22(26)15-30-32(23)27(28)29)24(33)7-6-20-17(3)12-16(2)13-25(20)34/h12,14-15,19,27H,5-11,13H2,1-4H3
InChIKeyFMXBELCJTXQNHU-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.94
Rot. Bonds8

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

2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 158080545) has the molecular formula C27H33F2N3O3 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID158080545
Molecular FormulaC27H33F2N3O3
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-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)cc2c1cnn2C(F)F)C1CCOCC1
InChIInChI=1S/C27H33F2N3O3/c1-5-31(19-8-10-35-11-9-19)26-18(4)21(14-23-22(26)15-30-32(23)27(28)29)24(33)7-6-20-17(3)12-16(2)13-25(20)34/h12,14-15,19,27H,5-11,13H2,1-4H3
InChIKeyFMXBELCJTXQNHU-UHFFFAOYSA-N
XLogP5.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 158080545) is 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-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)cc2c1cnn2C(F)F)C1CCOCC1.
What is the InChIKey of 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is FMXBELCJTXQNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O3/c1-5-31(19-8-10-35-11-9-19)26-18(4)21(14-23-22(26)15-30-32(23)27(28)29)24(33)7-6-20-17(3)12-16(2)13-25(20)34/h12,14-15,19,27H,5-11,13H2,1-4H3.
What are the key properties of 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 485.58 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 158080545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).