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

C27H29N5O2S — CID 154695373

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

N-[4-[(2R,4R)-1-phenyl-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695373) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[4-[(2R,4R)-1-phenyl-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4R)-1-phenyl-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 154695373
• Molecular Formula: C27H29N5O2S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.20
• IUPAC Name: N-[4-[(2R,4R)-1-phenyl-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: CC(C)O[C@@H]1C[C@H](c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)N(c2ccccc2)C1
• InChI: InChI=1S/C27H29N5O2S/c1-19(2)34-22-15-25(32(17-22)21-7-4-3-5-8-21)23-18-35-27(29-23)30-26(33)24-9-6-14-31(24)16-20-10-12-28-13-11-20/h3-14,18-19,22,25H,15-17H2,1-2H3,(H,29,30,33)/t22-,25-/m1/s1
• InChIKey: ISAZRXZCLWXSKI-RCZVLFRGSA-N
• XLogP: 5.39
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2R,4R)-1-phenyl-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695373) is N-[4-[(2R,4R)-1-phenyl-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

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

The canonical SMILES for N-[4-[(2R,4R)-1-phenyl-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CC(C)O[C@@H]1C[C@H](c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)N(c2ccccc2)C1.

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

The InChIKey is ISAZRXZCLWXSKI-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-19(2)34-22-15-25(32(17-22)21-7-4-3-5-8-21)23-18-35-27(29-23)30-26(33)24-9-6-14-31(24)16-20-10-12-28-13-11-20/h3-14,18-19,22,25H,15-17H2,1-2H3,(H,29,30,33)/t22-,25-/m1/s1.

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

N-[4-[(2R,4R)-1-phenyl-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4R)-1-phenyl-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).