(8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid

C29H34F2N4O3S — CID 168947391

IUPAC(8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid
SMILESCn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CCC[C@H](C(=O)O)SCC2)c2cc(C#N)cnc21
InChIInChI=1S/C29H34F2N4O3S/c1-34-23(10-7-5-3-2-4-6-9-20-16-29(30,31)17-20)25(22-15-21(18-32)19-33-26(22)34)27(36)35-12-8-11-24(28(37)38)39-14-13-35/h15,19-20,24H,2-5,7-8,10-14,16-17H2,1H3,(H,37,38)/t24-/m1/s1
InChIKeyFVSXHWPDUFWTEA-XMMPIXPASA-N
MW556.68 g/mol
LogP5.41
Rot. Bonds8

About (8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid

(8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid (PubChem CID 168947391) has the molecular formula C29H34F2N4O3S and a molecular weight of 556.68 g/mol. Its IUPAC name is (8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid.

Molecular Properties

Compound Name(8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid
PubChem CID168947391
Molecular FormulaC29H34F2N4O3S
Molecular Weight556.68 g/mol
Exact Mass556.23
IUPAC Name(8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid
SMILESCn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CCC[C@H](C(=O)O)SCC2)c2cc(C#N)cnc21
InChIInChI=1S/C29H34F2N4O3S/c1-34-23(10-7-5-3-2-4-6-9-20-16-29(30,31)17-20)25(22-15-21(18-32)19-33-26(22)34)27(36)35-12-8-11-24(28(37)38)39-14-13-35/h15,19-20,24H,2-5,7-8,10-14,16-17H2,1H3,(H,37,38)/t24-/m1/s1
InChIKeyFVSXHWPDUFWTEA-XMMPIXPASA-N
XLogP5.41
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid?
The IUPAC name of (8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid (CID 168947391) is (8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid.
What is the SMILES notation for (8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid?
The canonical SMILES for (8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid is Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CCC[C@H](C(=O)O)SCC2)c2cc(C#N)cnc21.
What is the InChIKey of (8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid?
The InChIKey is FVSXHWPDUFWTEA-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34F2N4O3S/c1-34-23(10-7-5-3-2-4-6-9-20-16-29(30,31)17-20)25(22-15-21(18-32)19-33-26(22)34)27(36)35-12-8-11-24(28(37)38)39-14-13-35/h15,19-20,24H,2-5,7-8,10-14,16-17H2,1H3,(H,37,38)/t24-/m1/s1.
What are the key properties of (8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid?
(8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid has a molecular weight of 556.68 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-4-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-1,4-thiazocane-8-carboxylic acid is sourced from PubChem (CID 168947391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).