(2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane

C30H36F2N4O3S — CID 168947109

IUPAC(2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane
SMILESCC.Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CCC3(C2)S[C@H]3C(=O)O)c2cc(C#N)cnc21
InChIInChI=1S/C28H30F2N4O3S.C2H6/c1-33-21(9-7-5-3-2-4-6-8-18-13-28(29,30)14-18)22(20-12-19(15-31)16-32-24(20)33)25(35)34-11-10-27(17-34)23(38-27)26(36)37;1-2/h12,16,18,23H,2-5,7,9-11,13-14,17H2,1H3,(H,36,37);1-2H3/t23-,27?;/m0./s1
InChIKeyOVCRKSZLGWBRPS-XOMKTOPFSA-N
MW570.71 g/mol
LogP5.80
Rot. Bonds8

About (2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane

(2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane (PubChem CID 168947109) has the molecular formula C30H36F2N4O3S and a molecular weight of 570.71 g/mol. Its IUPAC name is (2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane.

Molecular Properties

Compound Name(2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane
PubChem CID168947109
Molecular FormulaC30H36F2N4O3S
Molecular Weight570.71 g/mol
Exact Mass570.25
IUPAC Name(2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane
SMILESCC.Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CCC3(C2)S[C@H]3C(=O)O)c2cc(C#N)cnc21
InChIInChI=1S/C28H30F2N4O3S.C2H6/c1-33-21(9-7-5-3-2-4-6-8-18-13-28(29,30)14-18)22(20-12-19(15-31)16-32-24(20)33)25(35)34-11-10-27(17-34)23(38-27)26(36)37;1-2/h12,16,18,23H,2-5,7,9-11,13-14,17H2,1H3,(H,36,37);1-2H3/t23-,27?;/m0./s1
InChIKeyOVCRKSZLGWBRPS-XOMKTOPFSA-N
XLogP5.80
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane?
The IUPAC name of (2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane (CID 168947109) is (2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane.
What is the SMILES notation for (2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane?
The canonical SMILES for (2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane is CC.Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CCC3(C2)S[C@H]3C(=O)O)c2cc(C#N)cnc21.
What is the InChIKey of (2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane?
The InChIKey is OVCRKSZLGWBRPS-XOMKTOPFSA-N. The full InChI is InChI=1S/C28H30F2N4O3S.C2H6/c1-33-21(9-7-5-3-2-4-6-8-18-13-28(29,30)14-18)22(20-12-19(15-31)16-32-24(20)33)25(35)34-11-10-27(17-34)23(38-27)26(36)37;1-2/h12,16,18,23H,2-5,7,9-11,13-14,17H2,1H3,(H,36,37);1-2H3/t23-,27?;/m0./s1.
What are the key properties of (2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane?
(2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane has a molecular weight of 570.71 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid;ethane is sourced from PubChem (CID 168947109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).