(2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C23H25F3N4O5S — CID 53300878

IUPAC(2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O3S.C2HF3O2/c26-19(23-14-15-6-1-2-10-22-15)16-7-3-11-24(16)20(27)17-8-4-12-25(17)21(28)18-9-5-13-29-18;3-2(4,5)1(6)7/h1-2,5-6,9-10,13,16-17H,3-4,7-8,11-12,14H2,(H,23,26);(H,6,7)/t16-,17-;/m0./s1
InChIKeyBTAZUYSDDMMSEG-QJHJCNPRSA-N
MW526.54 g/mol
LogP2.69
Rot. Bonds5

About (2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53300878) has the molecular formula C23H25F3N4O5S and a molecular weight of 526.54 g/mol. Its IUPAC name is (2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53300878
Molecular FormulaC23H25F3N4O5S
Molecular Weight526.54 g/mol
Exact Mass526.15
IUPAC Name(2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O3S.C2HF3O2/c26-19(23-14-15-6-1-2-10-22-15)16-7-3-11-24(16)20(27)17-8-4-12-25(17)21(28)18-9-5-13-29-18;3-2(4,5)1(6)7/h1-2,5-6,9-10,13,16-17H,3-4,7-8,11-12,14H2,(H,23,26);(H,6,7)/t16-,17-;/m0./s1
InChIKeyBTAZUYSDDMMSEG-QJHJCNPRSA-N
XLogP2.69
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 53300878) is (2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccccn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BTAZUYSDDMMSEG-QJHJCNPRSA-N. The full InChI is InChI=1S/C21H24N4O3S.C2HF3O2/c26-19(23-14-15-6-1-2-10-22-15)16-7-3-11-24(16)20(27)17-8-4-12-25(17)21(28)18-9-5-13-29-18;3-2(4,5)1(6)7/h1-2,5-6,9-10,13,16-17H,3-4,7-8,11-12,14H2,(H,23,26);(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of (2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 526.54 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).