1-[(2-cyano-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

C25H22N6OS — CID 162743666

About 1-[(2-cyano-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

1-[(2-cyano-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 162743666) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-[(2-cyano-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-cyano-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• PubChem CID: 162743666
• Molecular Formula: C25H22N6OS
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.16
• IUPAC Name: 1-[(2-cyano-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• SMILES: N#Cc1cc(Cn2cccc2C(=O)Nc2nc([C@H]3CCCN3c3ccccc3)cs2)ccn1
• InChI: InChI=1S/C25H22N6OS/c26-15-19-14-18(10-11-27-19)16-30-12-4-9-23(30)24(32)29-25-28-21(17-33-25)22-8-5-13-31(22)20-6-2-1-3-7-20/h1-4,6-7,9-12,14,17,22H,5,8,13,16H2,(H,28,29,32)/t22-/m1/s1
• InChIKey: XKKVCYYOXAFFFS-JOCHJYFZSA-N
• XLogP: 4.85
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2-cyano-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 162743666) is 1-[(2-cyano-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

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

The canonical SMILES for 1-[(2-cyano-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is N#Cc1cc(Cn2cccc2C(=O)Nc2nc([C@H]3CCCN3c3ccccc3)cs2)ccn1.

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

The InChIKey is XKKVCYYOXAFFFS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22N6OS/c26-15-19-14-18(10-11-27-19)16-30-12-4-9-23(30)24(32)29-25-28-21(17-33-25)22-8-5-13-31(22)20-6-2-1-3-7-20/h1-4,6-7,9-12,14,17,22H,5,8,13,16H2,(H,28,29,32)/t22-/m1/s1.

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

1-[(2-cyano-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 454.56 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-cyano-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).