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

C26H28N6OS — CID 162743807

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

N-[4-[(2R)-1-[4-[(1S)-1-aminoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 162743807) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is N-[4-[(2R)-1-[4-[(1S)-1-aminoethyl]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-[(1S)-1-aminoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 162743807
• Molecular Formula: C26H28N6OS
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.20
• IUPAC Name: N-[4-[(2R)-1-[4-[(1S)-1-aminoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: C[C@H](N)c1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)cc1
• InChI: InChI=1S/C26H28N6OS/c1-18(27)20-6-8-21(9-7-20)32-15-3-4-23(32)22-17-34-26(29-22)30-25(33)24-5-2-14-31(24)16-19-10-12-28-13-11-19/h2,5-14,17-18,23H,3-4,15-16,27H2,1H3,(H,29,30,33)/t18-,23+/m0/s1
• InChIKey: QGXRFEFKDQQWKF-FDDCHVKYSA-N
• XLogP: 5.00
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-[4-[(1S)-1-aminoethyl]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-[(1S)-1-aminoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 162743807) is N-[4-[(2R)-1-[4-[(1S)-1-aminoethyl]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-[(1S)-1-aminoethyl]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-[(1S)-1-aminoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is C[C@H](N)c1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)cc1.

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

The InChIKey is QGXRFEFKDQQWKF-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-18(27)20-6-8-21(9-7-20)32-15-3-4-23(32)22-17-34-26(29-22)30-25(33)24-5-2-14-31(24)16-19-10-12-28-13-11-19/h2,5-14,17-18,23H,3-4,15-16,27H2,1H3,(H,29,30,33)/t18-,23+/m0/s1.

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

N-[4-[(2R)-1-[4-[(1S)-1-aminoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 472.62 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-1-[4-[(1S)-1-aminoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 162743807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).