4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile

C19H17ClFN3O3S — CID 139325332

IUPAC4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile
SMILESC[C@H]1C[C@@]12CN(S(=O)(=O)c1ccc(Cl)cn1)C[C@@H]2Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C19H17ClFN3O3S/c1-12-7-19(12)11-24(28(25,26)18-5-3-14(20)9-23-18)10-17(19)27-15-4-2-13(8-22)16(21)6-15/h2-6,9,12,17H,7,10-11H2,1H3/t12-,17-,19+/m0/s1
InChIKeyFTGQFAMVBGGSMQ-OYYNGEPBSA-N
MW421.88 g/mol
LogP3.22
Rot. Bonds4

About 4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile

4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile (PubChem CID 139325332) has the molecular formula C19H17ClFN3O3S and a molecular weight of 421.88 g/mol. Its IUPAC name is 4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile
PubChem CID139325332
Molecular FormulaC19H17ClFN3O3S
Molecular Weight421.88 g/mol
Exact Mass421.07
IUPAC Name4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile
SMILESC[C@H]1C[C@@]12CN(S(=O)(=O)c1ccc(Cl)cn1)C[C@@H]2Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C19H17ClFN3O3S/c1-12-7-19(12)11-24(28(25,26)18-5-3-14(20)9-23-18)10-17(19)27-15-4-2-13(8-22)16(21)6-15/h2-6,9,12,17H,7,10-11H2,1H3/t12-,17-,19+/m0/s1
InChIKeyFTGQFAMVBGGSMQ-OYYNGEPBSA-N
XLogP3.22
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile (CID 139325332) is 4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile is C[C@H]1C[C@@]12CN(S(=O)(=O)c1ccc(Cl)cn1)C[C@@H]2Oc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile?
The InChIKey is FTGQFAMVBGGSMQ-OYYNGEPBSA-N. The full InChI is InChI=1S/C19H17ClFN3O3S/c1-12-7-19(12)11-24(28(25,26)18-5-3-14(20)9-23-18)10-17(19)27-15-4-2-13(8-22)16(21)6-15/h2-6,9,12,17H,7,10-11H2,1H3/t12-,17-,19+/m0/s1.
What are the key properties of 4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile?
4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile has a molecular weight of 421.88 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile is sourced from PubChem (CID 139325332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).