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

C19H15F4N7O — CID 171362579

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1,2,4-triazol-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(-n3cnnc3)c(=O)c(F)c2n1
InChIInChI=1S/C19H15F4N7O/c1-9(11-4-3-5-12(14(11)20)17(22)23)26-18-13-6-30(29-7-24-25-8-29)19(31)15(21)16(13)27-10(2)28-18/h3-9,17H,1-2H3,(H,26,27,28)/t9-/m1/s1
InChIKeyLQUZQCYSXKBXBL-SECBINFHSA-N
MW433.37 g/mol
LogP3.39
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1,2,4-triazol-4-yl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 171362579) has the molecular formula C19H15F4N7O and a molecular weight of 433.37 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID171362579
Molecular FormulaC19H15F4N7O
Molecular Weight433.37 g/mol
Exact Mass433.13
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1,2,4-triazol-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(-n3cnnc3)c(=O)c(F)c2n1
InChIInChI=1S/C19H15F4N7O/c1-9(11-4-3-5-12(14(11)20)17(22)23)26-18-13-6-30(29-7-24-25-8-29)19(31)15(21)16(13)27-10(2)28-18/h3-9,17H,1-2H3,(H,26,27,28)/t9-/m1/s1
InChIKeyLQUZQCYSXKBXBL-SECBINFHSA-N
XLogP3.39
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)pyrido[4,3-d]pyrimidin-7-one (CID 171362579) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1,2,4-triazol-4-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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(-n3cnnc3)c(=O)c(F)c2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1,2,4-triazol-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is LQUZQCYSXKBXBL-SECBINFHSA-N. The full InChI is InChI=1S/C19H15F4N7O/c1-9(11-4-3-5-12(14(11)20)17(22)23)26-18-13-6-30(29-7-24-25-8-29)19(31)15(21)16(13)27-10(2)28-18/h3-9,17H,1-2H3,(H,26,27,28)/t9-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1,2,4-triazol-4-yl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1,2,4-triazol-4-yl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 433.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,2,4-triazol-4-yl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 171362579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).