1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

C25H27N5OS — CID 162743810

About 1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 162743810) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• PubChem CID: 162743810
• Molecular Formula: C25H27N5OS
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.19
• IUPAC Name: 1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• SMILES: N#CC[C@@H]1CC[C@H]1Cn1cccc1C(=O)Nc1nc([C@H]2CCCN2c2ccccc2)cs1
• InChI: InChI=1S/C25H27N5OS/c26-13-12-18-10-11-19(18)16-29-14-4-9-23(29)24(31)28-25-27-21(17-32-25)22-8-5-15-30(22)20-6-2-1-3-7-20/h1-4,6-7,9,14,17-19,22H,5,8,10-12,15-16H2,(H,27,28,31)/t18-,19-,22+/m0/s1
• InChIKey: RJGQNMAKVVEVCW-CNNODRBYSA-N
• XLogP: 5.48
• TPSA: 73.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The IUPAC name of 1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 162743810) is 1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

What is the SMILES notation for 1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The canonical SMILES for 1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is N#CC[C@@H]1CC[C@H]1Cn1cccc1C(=O)Nc1nc([C@H]2CCCN2c2ccccc2)cs1.

What is the InChIKey of 1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The InChIKey is RJGQNMAKVVEVCW-CNNODRBYSA-N. The full InChI is InChI=1S/C25H27N5OS/c26-13-12-18-10-11-19(18)16-29-14-4-9-23(29)24(31)28-25-27-21(17-32-25)22-8-5-15-30(22)20-6-2-1-3-7-20/h1-4,6-7,9,14,17-19,22H,5,8,10-12,15-16H2,(H,27,28,31)/t18-,19-,22+/m0/s1.

What are the key properties of 1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).