4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione

C24H27F3N4O4 — CID 166147486

IUPAC4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
SMILESCOc1c(=O)n(C2CCOCC2)cc2c(N[C@H](C)c3cccc(C(C)(F)F)c3F)nn(C)c(=O)c12
InChIInChI=1S/C24H27F3N4O4/c1-13(15-6-5-7-17(19(15)25)24(2,26)27)28-21-16-12-31(14-8-10-35-11-9-14)23(33)20(34-4)18(16)22(32)30(3)29-21/h5-7,12-14H,8-11H2,1-4H3,(H,28,29)/t13-/m1/s1
InChIKeyUVJUHNAEXGQKCG-CYBMUJFWSA-N
MW492.50 g/mol
LogP3.88
Rot. Bonds6

About 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione

4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147486) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147486
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Name4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
SMILESCOc1c(=O)n(C2CCOCC2)cc2c(N[C@H](C)c3cccc(C(C)(F)F)c3F)nn(C)c(=O)c12
InChIInChI=1S/C24H27F3N4O4/c1-13(15-6-5-7-17(19(15)25)24(2,26)27)28-21-16-12-31(14-8-10-35-11-9-14)23(33)20(34-4)18(16)22(32)30(3)29-21/h5-7,12-14H,8-11H2,1-4H3,(H,28,29)/t13-/m1/s1
InChIKeyUVJUHNAEXGQKCG-CYBMUJFWSA-N
XLogP3.88
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione (CID 166147486) is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione is COc1c(=O)n(C2CCOCC2)cc2c(N[C@H](C)c3cccc(C(C)(F)F)c3F)nn(C)c(=O)c12.
What is the InChIKey of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is UVJUHNAEXGQKCG-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H27F3N4O4/c1-13(15-6-5-7-17(19(15)25)24(2,26)27)28-21-16-12-31(14-8-10-35-11-9-14)23(33)20(34-4)18(16)22(32)30(3)29-21/h5-7,12-14H,8-11H2,1-4H3,(H,28,29)/t13-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione?
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 492.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).