4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one

C22H20F6N4O2 — CID 138750797

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(C(F)(F)F)CCOC3)c(=O)cc2n1
InChIInChI=1S/C22H20F6N4O2/c1-11(13-4-3-5-14(18(13)23)19(24)25)29-20-15-9-32(17(33)8-16(15)30-12(2)31-20)21(22(26,27)28)6-7-34-10-21/h3-5,8-9,11,19H,6-7,10H2,1-2H3,(H,29,30,31)/t11-,21?/m1/s1
InChIKeyZCXDDJLWNVDNIJ-ZIFPNCEFSA-N
MW486.42 g/mol
LogP5.03
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750797) has the molecular formula C22H20F6N4O2 and a molecular weight of 486.42 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750797
Molecular FormulaC22H20F6N4O2
Molecular Weight486.42 g/mol
Exact Mass486.15
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(C(F)(F)F)CCOC3)c(=O)cc2n1
InChIInChI=1S/C22H20F6N4O2/c1-11(13-4-3-5-14(18(13)23)19(24)25)29-20-15-9-32(17(33)8-16(15)30-12(2)31-20)21(22(26,27)28)6-7-34-10-21/h3-5,8-9,11,19H,6-7,10H2,1-2H3,(H,29,30,31)/t11-,21?/m1/s1
InChIKeyZCXDDJLWNVDNIJ-ZIFPNCEFSA-N
XLogP5.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one 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-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one (CID 138750797) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(C(F)(F)F)CCOC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is ZCXDDJLWNVDNIJ-ZIFPNCEFSA-N. The full InChI is InChI=1S/C22H20F6N4O2/c1-11(13-4-3-5-14(18(13)23)19(24)25)29-20-15-9-32(17(33)8-16(15)30-12(2)31-20)21(22(26,27)28)6-7-34-10-21/h3-5,8-9,11,19H,6-7,10H2,1-2H3,(H,29,30,31)/t11-,21?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 486.42 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).