(2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide

C23H24F3N5O2 — CID 15949233

IUPAC(2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
SMILESCn1c(CCC(=O)N2CCC[C@H]2C(=O)NC(c2ccccn2)C(F)(F)F)nc2ccccc21
InChIInChI=1S/C23H24F3N5O2/c1-30-17-9-3-2-7-15(17)28-19(30)11-12-20(32)31-14-6-10-18(31)22(33)29-21(23(24,25)26)16-8-4-5-13-27-16/h2-5,7-9,13,18,21H,6,10-12,14H2,1H3,(H,29,33)/t18-,21?/m0/s1
InChIKeyBEQVHQYAWJWQTE-YMXDCFFPSA-N
MW459.47 g/mol
LogP3.31
Rot. Bonds6

About (2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide

(2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide (PubChem CID 15949233) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is (2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
PubChem CID15949233
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name(2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
SMILESCn1c(CCC(=O)N2CCC[C@H]2C(=O)NC(c2ccccn2)C(F)(F)F)nc2ccccc21
InChIInChI=1S/C23H24F3N5O2/c1-30-17-9-3-2-7-15(17)28-19(30)11-12-20(32)31-14-6-10-18(31)22(33)29-21(23(24,25)26)16-8-4-5-13-27-16/h2-5,7-9,13,18,21H,6,10-12,14H2,1H3,(H,29,33)/t18-,21?/m0/s1
InChIKeyBEQVHQYAWJWQTE-YMXDCFFPSA-N
XLogP3.31
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide (CID 15949233) is (2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide is Cn1c(CCC(=O)N2CCC[C@H]2C(=O)NC(c2ccccn2)C(F)(F)F)nc2ccccc21.
What is the InChIKey of (2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
The InChIKey is BEQVHQYAWJWQTE-YMXDCFFPSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-30-17-9-3-2-7-15(17)28-19(30)11-12-20(32)31-14-6-10-18(31)22(33)29-21(23(24,25)26)16-8-4-5-13-27-16/h2-5,7-9,13,18,21H,6,10-12,14H2,1H3,(H,29,33)/t18-,21?/m0/s1.
What are the key properties of (2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
(2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide has a molecular weight of 459.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 15949233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).