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

C23H22F6N4O2 — CID 138750817

IUPAC4-[[(1R)-1-[3-(1,1-difluoroethyl)-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(C)(F)F)c2F)c2cn(C3(C(F)(F)F)CCOC3)c(=O)cc2n1
InChIInChI=1S/C23H22F6N4O2/c1-12(14-5-4-6-16(19(14)24)21(3,25)26)30-20-15-10-33(18(34)9-17(15)31-13(2)32-20)22(23(27,28)29)7-8-35-11-22/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,30,31,32)/t12-,22?/m1/s1
InChIKeyRDHLMBBXWSBMSH-PMOHQLOOSA-N
MW500.44 g/mol
LogP5.20
Rot. Bonds5

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

4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750817) has the molecular formula C23H22F6N4O2 and a molecular weight of 500.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750817
Molecular FormulaC23H22F6N4O2
Molecular Weight500.44 g/mol
Exact Mass500.16
IUPAC Name4-[[(1R)-1-[3-(1,1-difluoroethyl)-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(C)(F)F)c2F)c2cn(C3(C(F)(F)F)CCOC3)c(=O)cc2n1
InChIInChI=1S/C23H22F6N4O2/c1-12(14-5-4-6-16(19(14)24)21(3,25)26)30-20-15-10-33(18(34)9-17(15)31-13(2)32-20)22(23(27,28)29)7-8-35-11-22/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,30,31,32)/t12-,22?/m1/s1
InChIKeyRDHLMBBXWSBMSH-PMOHQLOOSA-N
XLogP5.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one (CID 138750817) is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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(C)(F)F)c2F)c2cn(C3(C(F)(F)F)CCOC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is RDHLMBBXWSBMSH-PMOHQLOOSA-N. The full InChI is InChI=1S/C23H22F6N4O2/c1-12(14-5-4-6-16(19(14)24)21(3,25)26)30-20-15-10-33(18(34)9-17(15)31-13(2)32-20)22(23(27,28)29)7-8-35-11-22/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,30,31,32)/t12-,22?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 500.44 g/mol, XLogP of 5.20, 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-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).