4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one

C26H22F4N4O — CID 138750777

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(c4ccc(F)cc4)CC3)c(=O)cc2n1
InChIInChI=1S/C26H22F4N4O/c1-14(18-4-3-5-19(23(18)28)24(29)30)31-25-20-13-34(22(35)12-21(20)32-15(2)33-25)26(10-11-26)16-6-8-17(27)9-7-16/h3-9,12-14,24H,10-11H2,1-2H3,(H,31,32,33)/t14-/m1/s1
InChIKeyPOJCACGTUSLIRP-CQSZACIVSA-N
MW482.48 g/mol
LogP6.03
Rot. Bonds6

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750777) has the molecular formula C26H22F4N4O and a molecular weight of 482.48 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138750777
Molecular FormulaC26H22F4N4O
Molecular Weight482.48 g/mol
Exact Mass482.17
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(c4ccc(F)cc4)CC3)c(=O)cc2n1
InChIInChI=1S/C26H22F4N4O/c1-14(18-4-3-5-19(23(18)28)24(29)30)31-25-20-13-34(22(35)12-21(20)32-15(2)33-25)26(10-11-26)16-6-8-17(27)9-7-16/h3-9,12-14,24H,10-11H2,1-2H3,(H,31,32,33)/t14-/m1/s1
InChIKeyPOJCACGTUSLIRP-CQSZACIVSA-N
XLogP6.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750777) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(c4ccc(F)cc4)CC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is POJCACGTUSLIRP-CQSZACIVSA-N. The full InChI is InChI=1S/C26H22F4N4O/c1-14(18-4-3-5-19(23(18)28)24(29)30)31-25-20-13-34(22(35)12-21(20)32-15(2)33-25)26(10-11-26)16-6-8-17(27)9-7-16/h3-9,12-14,24H,10-11H2,1-2H3,(H,31,32,33)/t14-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 482.48 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(4-fluorophenyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).