3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one

C26H30ClF3N4O3 — CID 155687173

IUPAC3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one
SMILESCOC1(C(=O)CCC2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CN(C2COC2)C1
InChIInChI=1S/C26H30ClF3N4O3/c1-14(17-4-3-5-18(22(17)28)23(29)30)31-24-19-8-15(9-20(19)32-25(27)33-24)6-7-21(35)26(36-2)12-34(13-26)16-10-37-11-16/h3-5,14-16,23H,6-13H2,1-2H3,(H,31,32,33)/t14-,15?/m1/s1
InChIKeyMPIKWLGKYPLFIF-GICMACPYSA-N
MW539.00 g/mol
LogP4.54
Rot. Bonds10

About 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one

3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one (PubChem CID 155687173) has the molecular formula C26H30ClF3N4O3 and a molecular weight of 539.00 g/mol. Its IUPAC name is 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one
PubChem CID155687173
Molecular FormulaC26H30ClF3N4O3
Molecular Weight539.00 g/mol
Exact Mass538.20
IUPAC Name3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one
SMILESCOC1(C(=O)CCC2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CN(C2COC2)C1
InChIInChI=1S/C26H30ClF3N4O3/c1-14(17-4-3-5-18(22(17)28)23(29)30)31-24-19-8-15(9-20(19)32-25(27)33-24)6-7-21(35)26(36-2)12-34(13-26)16-10-37-11-16/h3-5,14-16,23H,6-13H2,1-2H3,(H,31,32,33)/t14-,15?/m1/s1
InChIKeyMPIKWLGKYPLFIF-GICMACPYSA-N
XLogP4.54
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.00
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one?
The IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one (CID 155687173) is 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one.
What is the SMILES notation for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one?
The canonical SMILES for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one is COC1(C(=O)CCC2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CN(C2COC2)C1.
What is the InChIKey of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one?
The InChIKey is MPIKWLGKYPLFIF-GICMACPYSA-N. The full InChI is InChI=1S/C26H30ClF3N4O3/c1-14(17-4-3-5-18(22(17)28)23(29)30)31-24-19-8-15(9-20(19)32-25(27)33-24)6-7-21(35)26(36-2)12-34(13-26)16-10-37-11-16/h3-5,14-16,23H,6-13H2,1-2H3,(H,31,32,33)/t14-,15?/m1/s1.
What are the key properties of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one?
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one has a molecular weight of 539.00 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one is sourced from PubChem (CID 155687173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).