4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one

C22H19F7N4O2 — CID 138751020

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn([C@]3(C(F)(F)F)CCOC3)c(=O)c(F)c2n1
InChIInChI=1S/C22H19F7N4O2/c1-10(12-4-3-5-13(15(12)23)18(25)26)30-19-14-8-33(21(22(27,28)29)6-7-35-9-21)20(34)16(24)17(14)31-11(2)32-19/h3-5,8,10,18H,6-7,9H2,1-2H3,(H,30,31,32)/t10-,21-/m1/s1
InChIKeyROVMEWOBLJKPAY-LADRHHBVSA-N
MW504.41 g/mol
LogP5.17
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751020) has the molecular formula C22H19F7N4O2 and a molecular weight of 504.41 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138751020
Molecular FormulaC22H19F7N4O2
Molecular Weight504.41 g/mol
Exact Mass504.14
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn([C@]3(C(F)(F)F)CCOC3)c(=O)c(F)c2n1
InChIInChI=1S/C22H19F7N4O2/c1-10(12-4-3-5-13(15(12)23)18(25)26)30-19-14-8-33(21(22(27,28)29)6-7-35-9-21)20(34)16(24)17(14)31-11(2)32-19/h3-5,8,10,18H,6-7,9H2,1-2H3,(H,30,31,32)/t10-,21-/m1/s1
InChIKeyROVMEWOBLJKPAY-LADRHHBVSA-N
XLogP5.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-[(3R)-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-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-[(3R)-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]-8-fluoro-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one (CID 138751020) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-[(3R)-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]-8-fluoro-2-methyl-6-[(3R)-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]-8-fluoro-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn([C@]3(C(F)(F)F)CCOC3)c(=O)c(F)c2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is ROVMEWOBLJKPAY-LADRHHBVSA-N. The full InChI is InChI=1S/C22H19F7N4O2/c1-10(12-4-3-5-13(15(12)23)18(25)26)30-19-14-8-33(21(22(27,28)29)6-7-35-9-21)20(34)16(24)17(14)31-11(2)32-19/h3-5,8,10,18H,6-7,9H2,1-2H3,(H,30,31,32)/t10-,21-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 504.41 g/mol, XLogP of 5.17, 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]-8-fluoro-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).