(3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C18H19F3N4O5 — CID 20680744

IUPAC(3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NC(=O)[C@@H]1CCN(CCn2ccc3ncccc32)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N4O3.C2HF3O2/c1-11(21)18-15(22)12-4-7-20(16(12)23)10-9-19-8-5-13-14(19)3-2-6-17-13;3-2(4,5)1(6)7/h2-3,5-6,8,12H,4,7,9-10H2,1H3,(H,18,21,22);(H,6,7)/t12-;/m0./s1
InChIKeyCYNUBYQVMGPIHY-YDALLXLXSA-N
MW428.37 g/mol
LogP1.18
Rot. Bonds4

About (3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

(3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 20680744) has the molecular formula C18H19F3N4O5 and a molecular weight of 428.37 g/mol. Its IUPAC name is (3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID20680744
Molecular FormulaC18H19F3N4O5
Molecular Weight428.37 g/mol
Exact Mass428.13
IUPAC Name(3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NC(=O)[C@@H]1CCN(CCn2ccc3ncccc32)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N4O3.C2HF3O2/c1-11(21)18-15(22)12-4-7-20(16(12)23)10-9-19-8-5-13-14(19)3-2-6-17-13;3-2(4,5)1(6)7/h2-3,5-6,8,12H,4,7,9-10H2,1H3,(H,18,21,22);(H,6,7)/t12-;/m0./s1
InChIKeyCYNUBYQVMGPIHY-YDALLXLXSA-N
XLogP1.18
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 20680744) is (3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)NC(=O)[C@@H]1CCN(CCn2ccc3ncccc32)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CYNUBYQVMGPIHY-YDALLXLXSA-N. The full InChI is InChI=1S/C16H18N4O3.C2HF3O2/c1-11(21)18-15(22)12-4-7-20(16(12)23)10-9-19-8-5-13-14(19)3-2-6-17-13;3-2(4,5)1(6)7/h2-3,5-6,8,12H,4,7,9-10H2,1H3,(H,18,21,22);(H,6,7)/t12-;/m0./s1.
What are the key properties of (3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 428.37 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-acetyl-2-oxo-1-(2-pyrrolo[3,2-b]pyridin-1-ylethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20680744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).