2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide

C23H25F5N4O3 — CID 138750521

IUPAC2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c(C2OCCO2)c(C(F)C(=O)NC2CC(F)C2)n1
InChIInChI=1S/C23H25F5N4O3/c1-10(14-4-3-5-15(17(14)25)20(27)28)29-21-16(23-34-6-7-35-23)19(30-11(2)31-21)18(26)22(33)32-13-8-12(24)9-13/h3-5,10,12-13,18,20,23H,6-9H2,1-2H3,(H,32,33)(H,29,30,31)/t10-,12?,13?,18?/m1/s1
InChIKeyCTOFHBSJEJNBPP-IHUQTEBDSA-N
MW500.47 g/mol
LogP4.71
Rot. Bonds8

About 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide (PubChem CID 138750521) has the molecular formula C23H25F5N4O3 and a molecular weight of 500.47 g/mol. Its IUPAC name is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide.

Molecular Properties

Compound Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide
PubChem CID138750521
Molecular FormulaC23H25F5N4O3
Molecular Weight500.47 g/mol
Exact Mass500.18
IUPAC Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c(C2OCCO2)c(C(F)C(=O)NC2CC(F)C2)n1
InChIInChI=1S/C23H25F5N4O3/c1-10(14-4-3-5-15(17(14)25)20(27)28)29-21-16(23-34-6-7-35-23)19(30-11(2)31-21)18(26)22(33)32-13-8-12(24)9-13/h3-5,10,12-13,18,20,23H,6-9H2,1-2H3,(H,32,33)(H,29,30,31)/t10-,12?,13?,18?/m1/s1
InChIKeyCTOFHBSJEJNBPP-IHUQTEBDSA-N
XLogP4.71
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide with MolForge

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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-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide?
The IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide (CID 138750521) is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide.
What is the SMILES notation for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide?
The canonical SMILES for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c(C2OCCO2)c(C(F)C(=O)NC2CC(F)C2)n1.
What is the InChIKey of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide?
The InChIKey is CTOFHBSJEJNBPP-IHUQTEBDSA-N. The full InChI is InChI=1S/C23H25F5N4O3/c1-10(14-4-3-5-15(17(14)25)20(27)28)29-21-16(23-34-6-7-35-23)19(30-11(2)31-21)18(26)22(33)32-13-8-12(24)9-13/h3-5,10,12-13,18,20,23H,6-9H2,1-2H3,(H,32,33)(H,29,30,31)/t10-,12?,13?,18?/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-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide?
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide has a molecular weight of 500.47 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylpyrimidin-4-yl]-2-fluoro-N-(3-fluorocyclobutyl)acetamide is sourced from PubChem (CID 138750521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).