3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine

C20H19F5N4O2S — CID 165397096

IUPAC3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine
SMILESNC1(c2ccc(-c3nc(N4CC[C@@H]4C(F)(F)F)nc4c3CCC4(F)F)cc2)CS(=O)(=O)C1
InChIInChI=1S/C20H19F5N4O2S/c21-19(22)7-5-13-15(11-1-3-12(4-2-11)18(26)9-32(30,31)10-18)27-17(28-16(13)19)29-8-6-14(29)20(23,24)25/h1-4,14H,5-10,26H2/t14-/m1/s1
InChIKeyVZPFIFNBXRYAFW-CQSZACIVSA-N
MW474.46 g/mol
LogP2.90
Rot. Bonds3

About 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine

3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine (PubChem CID 165397096) has the molecular formula C20H19F5N4O2S and a molecular weight of 474.46 g/mol. Its IUPAC name is 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine.

Molecular Properties

Compound Name3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine
PubChem CID165397096
Molecular FormulaC20H19F5N4O2S
Molecular Weight474.46 g/mol
Exact Mass474.11
IUPAC Name3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine
SMILESNC1(c2ccc(-c3nc(N4CC[C@@H]4C(F)(F)F)nc4c3CCC4(F)F)cc2)CS(=O)(=O)C1
InChIInChI=1S/C20H19F5N4O2S/c21-19(22)7-5-13-15(11-1-3-12(4-2-11)18(26)9-32(30,31)10-18)27-17(28-16(13)19)29-8-6-14(29)20(23,24)25/h1-4,14H,5-10,26H2/t14-/m1/s1
InChIKeyVZPFIFNBXRYAFW-CQSZACIVSA-N
XLogP2.90
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine?
The IUPAC name of 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine (CID 165397096) is 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine.
What is the SMILES notation for 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine?
The canonical SMILES for 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine is NC1(c2ccc(-c3nc(N4CC[C@@H]4C(F)(F)F)nc4c3CCC4(F)F)cc2)CS(=O)(=O)C1.
What is the InChIKey of 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine?
The InChIKey is VZPFIFNBXRYAFW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19F5N4O2S/c21-19(22)7-5-13-15(11-1-3-12(4-2-11)18(26)9-32(30,31)10-18)27-17(28-16(13)19)29-8-6-14(29)20(23,24)25/h1-4,14H,5-10,26H2/t14-/m1/s1.
What are the key properties of 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine?
3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine has a molecular weight of 474.46 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine is sourced from PubChem (CID 165397096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).