N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C27H28N6O2S — CID 162743639

About N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 162743639) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 162743639
• Molecular Formula: C27H28N6O2S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)cc1
• InChI: InChI=1S/C27H28N6O2S/c1-31(2)26(35)20-7-9-21(10-8-20)33-16-4-5-23(33)22-18-36-27(29-22)30-25(34)24-6-3-15-32(24)17-19-11-13-28-14-12-19/h3,6-15,18,23H,4-5,16-17H2,1-2H3,(H,29,30,34)/t23-/m1/s1
• InChIKey: JQXONJCDIACXHZ-HSZRJFAPSA-N
• XLogP: 4.68
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 162743639) is N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CN(C)C(=O)c1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)cc1.

What is the InChIKey of N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The InChIKey is JQXONJCDIACXHZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-31(2)26(35)20-7-9-21(10-8-20)33-16-4-5-23(33)22-18-36-27(29-22)30-25(34)24-6-3-15-32(24)17-19-11-13-28-14-12-19/h3,6-15,18,23H,4-5,16-17H2,1-2H3,(H,29,30,34)/t23-/m1/s1.

What are the key properties of N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 162743639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).