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

C25H24F6N4O2 — CID 138751279

IUPAC6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)[C@@H]3CCCO3)c2F)c2cn(C3(C(F)F)CC3)c(=O)c(F)c2n1
InChIInChI=1S/C25H24F6N4O2/c1-12(14-5-3-6-16(18(14)26)25(30,31)17-7-4-10-37-17)32-21-15-11-35(24(8-9-24)23(28)29)22(36)19(27)20(15)33-13(2)34-21/h3,5-6,11-12,17,23H,4,7-10H2,1-2H3,(H,32,33,34)/t12-,17+/m1/s1
InChIKeyUOBFXQNHIQCRON-PXAZEXFGSA-N
MW526.48 g/mol
LogP5.58
Rot. Bonds7

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

6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751279) has the molecular formula C25H24F6N4O2 and a molecular weight of 526.48 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138751279
Molecular FormulaC25H24F6N4O2
Molecular Weight526.48 g/mol
Exact Mass526.18
IUPAC Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)[C@@H]3CCCO3)c2F)c2cn(C3(C(F)F)CC3)c(=O)c(F)c2n1
InChIInChI=1S/C25H24F6N4O2/c1-12(14-5-3-6-16(18(14)26)25(30,31)17-7-4-10-37-17)32-21-15-11-35(24(8-9-24)23(28)29)22(36)19(27)20(15)33-13(2)34-21/h3,5-6,11-12,17,23H,4,7-10H2,1-2H3,(H,32,33,34)/t12-,17+/m1/s1
InChIKeyUOBFXQNHIQCRON-PXAZEXFGSA-N
XLogP5.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138751279) is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)[C@@H]3CCCO3)c2F)c2cn(C3(C(F)F)CC3)c(=O)c(F)c2n1.
What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is UOBFXQNHIQCRON-PXAZEXFGSA-N. The full InChI is InChI=1S/C25H24F6N4O2/c1-12(14-5-3-6-16(18(14)26)25(30,31)17-7-4-10-37-17)32-21-15-11-35(24(8-9-24)23(28)29)22(36)19(27)20(15)33-13(2)34-21/h3,5-6,11-12,17,23H,4,7-10H2,1-2H3,(H,32,33,34)/t12-,17+/m1/s1.
What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 526.48 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).