methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate

C21H23F4N3O4 — CID 138750667

IUPACmethyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate
SMILESCOC(=O)C(F)c1nc(C)nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c1C1OCCO1
InChIInChI=1S/C21H23F4N3O4/c1-10(12-6-5-7-13(15(12)22)21(3,24)25)26-18-14(20-31-8-9-32-20)17(27-11(2)28-18)16(23)19(29)30-4/h5-7,10,16,20H,8-9H2,1-4H3,(H,26,27,28)/t10-,16?/m1/s1
InChIKeyGGKLONLKDBJCOW-HQNRFAHOSA-N
MW457.42 g/mol
LogP4.44
Rot. Bonds7

About methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate

methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate (PubChem CID 138750667) has the molecular formula C21H23F4N3O4 and a molecular weight of 457.42 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate
PubChem CID138750667
Molecular FormulaC21H23F4N3O4
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC Namemethyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate
SMILESCOC(=O)C(F)c1nc(C)nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c1C1OCCO1
InChIInChI=1S/C21H23F4N3O4/c1-10(12-6-5-7-13(15(12)22)21(3,24)25)26-18-14(20-31-8-9-32-20)17(27-11(2)28-18)16(23)19(29)30-4/h5-7,10,16,20H,8-9H2,1-4H3,(H,26,27,28)/t10-,16?/m1/s1
InChIKeyGGKLONLKDBJCOW-HQNRFAHOSA-N
XLogP4.44
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate with MolForge

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Related Compounds

CID 138750504
CID 138750504
CID 138750507
CID 138750507
CID 138750510
CID 138750510
CID 138750511
CID 138750511
CID 138750513
CID 138750513
CID 138750515
CID 138750515
CID 138750516
CID 138750516
CID 138750517
CID 138750517
CID 138750518
CID 138750518
CID 138750519
CID 138750519
CID 138750520
CID 138750520
CID 138750521
CID 138750521

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate?
The IUPAC name of methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate (CID 138750667) is methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate.
What is the SMILES notation for methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate?
The canonical SMILES for methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate is COC(=O)C(F)c1nc(C)nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c1C1OCCO1.
What is the InChIKey of methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate?
The InChIKey is GGKLONLKDBJCOW-HQNRFAHOSA-N. The full InChI is InChI=1S/C21H23F4N3O4/c1-10(12-6-5-7-13(15(12)22)21(3,24)25)26-18-14(20-31-8-9-32-20)17(27-11(2)28-18)16(23)19(29)30-4/h5-7,10,16,20H,8-9H2,1-4H3,(H,26,27,28)/t10-,16?/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate?
methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate has a molecular weight of 457.42 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate is sourced from PubChem (CID 138750667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).