(3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

C23H22F3N5O2 — CID 165396692

IUPAC(3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
SMILESCN1C(=O)N[C@]2(CCc3cc(-c4nc(N5CC[C@@H]5CF)nc5c4CCC5(F)F)ccc32)C1=O
InChIInChI=1S/C23H22F3N5O2/c1-30-19(32)22(29-21(30)33)7-4-12-10-13(2-3-16(12)22)17-15-5-8-23(25,26)18(15)28-20(27-17)31-9-6-14(31)11-24/h2-3,10,14H,4-9,11H2,1H3,(H,29,33)/t14-,22+/m1/s1
InChIKeyPRWDVZDVDGSHHU-PEBXRYMYSA-N
MW457.46 g/mol
LogP3.05
Rot. Bonds3

About (3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

(3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (PubChem CID 165396692) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is (3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
PubChem CID165396692
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name(3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
SMILESCN1C(=O)N[C@]2(CCc3cc(-c4nc(N5CC[C@@H]5CF)nc5c4CCC5(F)F)ccc32)C1=O
InChIInChI=1S/C23H22F3N5O2/c1-30-19(32)22(29-21(30)33)7-4-12-10-13(2-3-16(12)22)17-15-5-8-23(25,26)18(15)28-20(27-17)31-9-6-14(31)11-24/h2-3,10,14H,4-9,11H2,1H3,(H,29,33)/t14-,22+/m1/s1
InChIKeyPRWDVZDVDGSHHU-PEBXRYMYSA-N
XLogP3.05
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (CID 165396692) is (3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is CN1C(=O)N[C@]2(CCc3cc(-c4nc(N5CC[C@@H]5CF)nc5c4CCC5(F)F)ccc32)C1=O.
What is the InChIKey of (3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The InChIKey is PRWDVZDVDGSHHU-PEBXRYMYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-30-19(32)22(29-21(30)33)7-4-12-10-13(2-3-16(12)22)17-15-5-8-23(25,26)18(15)28-20(27-17)31-9-6-14(31)11-24/h2-3,10,14H,4-9,11H2,1H3,(H,29,33)/t14-,22+/m1/s1.
What are the key properties of (3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
(3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 457.46 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[7,7-difluoro-2-[(2R)-2-(fluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 165396692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).