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

C27H30F2N4O3 — CID 168947124

IUPAC(3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CC[C@@H](C(=O)O)C2)c2cc(C#N)cnc21
InChIInChI=1S/C27H30F2N4O3/c1-32-22(9-7-5-3-2-4-6-8-18-13-27(28,29)14-18)23(21-12-19(15-30)16-31-24(21)32)25(34)33-11-10-20(17-33)26(35)36/h12,16,18,20H,2-5,7,9-11,13-14,17H2,1H3,(H,35,36)/t20-/m1/s1
InChIKeySNUCZQOWPOWNRO-HXUWFJFHSA-N
MW496.56 g/mol
LogP4.53
Rot. Bonds8

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

(3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 168947124) has the molecular formula C27H30F2N4O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is (3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID168947124
Molecular FormulaC27H30F2N4O3
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name(3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CC[C@@H](C(=O)O)C2)c2cc(C#N)cnc21
InChIInChI=1S/C27H30F2N4O3/c1-32-22(9-7-5-3-2-4-6-8-18-13-27(28,29)14-18)23(21-12-19(15-30)16-31-24(21)32)25(34)33-11-10-20(17-33)26(35)36/h12,16,18,20H,2-5,7,9-11,13-14,17H2,1H3,(H,35,36)/t20-/m1/s1
InChIKeySNUCZQOWPOWNRO-HXUWFJFHSA-N
XLogP4.53
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 168947124) is (3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid is Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CC[C@@H](C(=O)O)C2)c2cc(C#N)cnc21.
What is the InChIKey of (3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SNUCZQOWPOWNRO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30F2N4O3/c1-32-22(9-7-5-3-2-4-6-8-18-13-27(28,29)14-18)23(21-12-19(15-30)16-31-24(21)32)25(34)33-11-10-20(17-33)26(35)36/h12,16,18,20H,2-5,7,9-11,13-14,17H2,1H3,(H,35,36)/t20-/m1/s1.
What are the key properties of (3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 496.56 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168947124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).