5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C27H27F4N5O2S — CID 162606005

IUPAC5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESC=C(C)C1(F)CNC(COc2ccc(N3C(S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)C1
InChIInChI=1S/C27H27F4N5O2S/c1-16(2)25(28)11-17(34-15-25)14-38-20-6-4-18(5-7-20)36-24(39)35(23(37)26(36)8-3-9-26)19-10-21(27(29,30)31)22(12-32)33-13-19/h4-7,10,13,17,24,34,39H,1,3,8-9,11,14-15H2,2H3
InChIKeyXSTHFCLDKGIKIP-UHFFFAOYSA-N
MW561.61 g/mol
LogP4.99
Rot. Bonds6

About 5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 162606005) has the molecular formula C27H27F4N5O2S and a molecular weight of 561.61 g/mol. Its IUPAC name is 5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID162606005
Molecular FormulaC27H27F4N5O2S
Molecular Weight561.61 g/mol
Exact Mass561.18
IUPAC Name5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESC=C(C)C1(F)CNC(COc2ccc(N3C(S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)C1
InChIInChI=1S/C27H27F4N5O2S/c1-16(2)25(28)11-17(34-15-25)14-38-20-6-4-18(5-7-20)36-24(39)35(23(37)26(36)8-3-9-26)19-10-21(27(29,30)31)22(12-32)33-13-19/h4-7,10,13,17,24,34,39H,1,3,8-9,11,14-15H2,2H3
InChIKeyXSTHFCLDKGIKIP-UHFFFAOYSA-N
XLogP4.99
TPSA81.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 162606005) is 5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is C=C(C)C1(F)CNC(COc2ccc(N3C(S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)C1.
What is the InChIKey of 5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is XSTHFCLDKGIKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O2S/c1-16(2)25(28)11-17(34-15-25)14-38-20-6-4-18(5-7-20)36-24(39)35(23(37)26(36)8-3-9-26)19-10-21(27(29,30)31)22(12-32)33-13-19/h4-7,10,13,17,24,34,39H,1,3,8-9,11,14-15H2,2H3.
What are the key properties of 5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 561.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 162606005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).