(2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid

C29H32F2N4O3S — CID 168947212

IUPAC(2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid
SMILESCn1c(CCCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CCC3(C2)S[C@H]3C(=O)O)c2cc(C#N)cnc21
InChIInChI=1S/C29H32F2N4O3S/c1-34-22(10-8-6-4-2-3-5-7-9-19-14-29(30,31)15-19)23(21-13-20(16-32)17-33-25(21)34)26(36)35-12-11-28(18-35)24(39-28)27(37)38/h13,17,19,24H,2-6,8,10-12,14-15,18H2,1H3,(H,37,38)/t24-,28?/m0/s1
InChIKeyZFSCZPYIIIPYTC-ZZDYIDRTSA-N
MW554.66 g/mol
LogP5.16
Rot. Bonds9

About (2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid

(2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid (PubChem CID 168947212) has the molecular formula C29H32F2N4O3S and a molecular weight of 554.66 g/mol. Its IUPAC name is (2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid
PubChem CID168947212
Molecular FormulaC29H32F2N4O3S
Molecular Weight554.66 g/mol
Exact Mass554.22
IUPAC Name(2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid
SMILESCn1c(CCCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CCC3(C2)S[C@H]3C(=O)O)c2cc(C#N)cnc21
InChIInChI=1S/C29H32F2N4O3S/c1-34-22(10-8-6-4-2-3-5-7-9-19-14-29(30,31)15-19)23(21-13-20(16-32)17-33-25(21)34)26(36)35-12-11-28(18-35)24(39-28)27(37)38/h13,17,19,24H,2-6,8,10-12,14-15,18H2,1H3,(H,37,38)/t24-,28?/m0/s1
InChIKeyZFSCZPYIIIPYTC-ZZDYIDRTSA-N
XLogP5.16
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 55.16
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid?
The IUPAC name of (2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid (CID 168947212) is (2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid.
What is the SMILES notation for (2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid?
The canonical SMILES for (2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid is Cn1c(CCCCCCCC#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-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid?
The InChIKey is ZFSCZPYIIIPYTC-ZZDYIDRTSA-N. The full InChI is InChI=1S/C29H32F2N4O3S/c1-34-22(10-8-6-4-2-3-5-7-9-19-14-29(30,31)15-19)23(21-13-20(16-32)17-33-25(21)34)26(36)35-12-11-28(18-35)24(39-28)27(37)38/h13,17,19,24H,2-6,8,10-12,14-15,18H2,1H3,(H,37,38)/t24-,28?/m0/s1.
What are the key properties of (2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid?
(2S)-6-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid has a molecular weight of 554.66 g/mol, XLogP of 5.16, 9 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-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1-thia-6-azaspiro[2.4]heptane-2-carboxylic acid is sourced from PubChem (CID 168947212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).