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

C21H18F6N4O2 — CID 138750571

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2cc(=O)n(C3(C(F)(F)F)CCOC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H18F6N4O2/c1-11(12-3-2-4-13(17(12)22)18(23)24)30-19-14-8-31(16(32)7-15(14)28-10-29-19)20(21(25,26)27)5-6-33-9-20/h2-4,7-8,10-11,18H,5-6,9H2,1H3,(H,28,29,30)/t11-,20?/m1/s1
InChIKeyPWDZLPJWLUSWSR-UAPALYRASA-N
MW472.39 g/mol
LogP4.72
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750571) has the molecular formula C21H18F6N4O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-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]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750571
Molecular FormulaC21H18F6N4O2
Molecular Weight472.39 g/mol
Exact Mass472.13
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2cc(=O)n(C3(C(F)(F)F)CCOC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H18F6N4O2/c1-11(12-3-2-4-13(17(12)22)18(23)24)30-19-14-8-31(16(32)7-15(14)28-10-29-19)20(21(25,26)27)5-6-33-9-20/h2-4,7-8,10-11,18H,5-6,9H2,1H3,(H,28,29,30)/t11-,20?/m1/s1
InChIKeyPWDZLPJWLUSWSR-UAPALYRASA-N
XLogP4.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-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]-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]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one (CID 138750571) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-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]-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]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one is C[C@@H](Nc1ncnc2cc(=O)n(C3(C(F)(F)F)CCOC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is PWDZLPJWLUSWSR-UAPALYRASA-N. The full InChI is InChI=1S/C21H18F6N4O2/c1-11(12-3-2-4-13(17(12)22)18(23)24)30-19-14-8-31(16(32)7-15(14)28-10-29-19)20(21(25,26)27)5-6-33-9-20/h2-4,7-8,10-11,18H,5-6,9H2,1H3,(H,28,29,30)/t11-,20?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 472.39 g/mol, XLogP of 4.72, 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]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).