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

C26H29F3N4O5 — CID 53300873

IUPAC(2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O3.C2HF3O2/c1-17-8-2-3-10-19(17)23(30)28-15-7-12-21(28)24(31)27-14-6-11-20(27)22(29)26-16-18-9-4-5-13-25-18;3-2(4,5)1(6)7/h2-5,8-10,13,20-21H,6-7,11-12,14-16H2,1H3,(H,26,29);(H,6,7)/t20-,21-;/m0./s1
InChIKeyDNHWTRXTGGMHHG-GUTACTQSSA-N
MW534.54 g/mol
LogP2.94
Rot. Bonds5

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

(2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53300873) has the molecular formula C26H29F3N4O5 and a molecular weight of 534.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53300873
Molecular FormulaC26H29F3N4O5
Molecular Weight534.54 g/mol
Exact Mass534.21
IUPAC Name(2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O3.C2HF3O2/c1-17-8-2-3-10-19(17)23(30)28-15-7-12-21(28)24(31)27-14-6-11-20(27)22(29)26-16-18-9-4-5-13-25-18;3-2(4,5)1(6)7/h2-5,8-10,13,20-21H,6-7,11-12,14-16H2,1H3,(H,26,29);(H,6,7)/t20-,21-;/m0./s1
InChIKeyDNHWTRXTGGMHHG-GUTACTQSSA-N
XLogP2.94
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 53300873) is (2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccccc1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DNHWTRXTGGMHHG-GUTACTQSSA-N. The full InChI is InChI=1S/C24H28N4O3.C2HF3O2/c1-17-8-2-3-10-19(17)23(30)28-15-7-12-21(28)24(31)27-14-6-11-20(27)22(29)26-16-18-9-4-5-13-25-18;3-2(4,5)1(6)7/h2-5,8-10,13,20-21H,6-7,11-12,14-16H2,1H3,(H,26,29);(H,6,7)/t20-,21-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 534.54 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-(2-methylbenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).