2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid

C19H19F4N3O5 — CID 175557939

IUPAC2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid
SMILESCOc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c(C2OCCO2)c(C(F)C(=O)O)n1
InChIInChI=1S/C19H19F4N3O5/c1-8(9-4-3-5-10(12(9)20)15(22)23)24-16-11(18-30-6-7-31-18)14(13(21)17(27)28)25-19(26-16)29-2/h3-5,8,13,15,18H,6-7H2,1-2H3,(H,27,28)(H,24,25,26)/t8-,13?/m1/s1
InChIKeyQHBMZXRPTLYNAO-UOGPZTOASA-N
MW445.37 g/mol
LogP3.88
Rot. Bonds8

About 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid (PubChem CID 175557939) has the molecular formula C19H19F4N3O5 and a molecular weight of 445.37 g/mol. Its IUPAC name is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid
PubChem CID175557939
Molecular FormulaC19H19F4N3O5
Molecular Weight445.37 g/mol
Exact Mass445.13
IUPAC Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid
SMILESCOc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c(C2OCCO2)c(C(F)C(=O)O)n1
InChIInChI=1S/C19H19F4N3O5/c1-8(9-4-3-5-10(12(9)20)15(22)23)24-16-11(18-30-6-7-31-18)14(13(21)17(27)28)25-19(26-16)29-2/h3-5,8,13,15,18H,6-7H2,1-2H3,(H,27,28)(H,24,25,26)/t8-,13?/m1/s1
InChIKeyQHBMZXRPTLYNAO-UOGPZTOASA-N
XLogP3.88
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate
CID 175557940
2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide
CID 174210103
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide
CID 170692858
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide
CID 138750515
N-but-1-en-2-yl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide
CID 138751083
N-but-3-enyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide
CID 155479329
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N'-methyl-N'-(oxan-4-yl)acetohydrazide
CID 167432573
N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide
CID 170062215
2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide
CID 175390907
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 167432608
N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide
CID 167513877
2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 155431536

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid?
The IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid (CID 175557939) is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid?
The canonical SMILES for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid is COc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c(C2OCCO2)c(C(F)C(=O)O)n1.
What is the InChIKey of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid?
The InChIKey is QHBMZXRPTLYNAO-UOGPZTOASA-N. The full InChI is InChI=1S/C19H19F4N3O5/c1-8(9-4-3-5-10(12(9)20)15(22)23)24-16-11(18-30-6-7-31-18)14(13(21)17(27)28)25-19(26-16)29-2/h3-5,8,13,15,18H,6-7H2,1-2H3,(H,27,28)(H,24,25,26)/t8-,13?/m1/s1.
What are the key properties of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid?
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid has a molecular weight of 445.37 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid is sourced from PubChem (CID 175557939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).