1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

C29H29FN6O3S — CID 169049402

About 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 169049402) has the molecular formula C29H29FN6O3S and a molecular weight of 560.66 g/mol. Its IUPAC name is 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• PubChem CID: 169049402
• Molecular Formula: C29H29FN6O3S
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.20
• IUPAC Name: 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• SMILES: O=C(Nc1nc([C@H]2CCCN2c2ccc(NC(=O)C3CCOC3)cc2)cs1)c1cccn1Cc1ccnc(F)c1
• InChI: InChI=1S/C29H29FN6O3S/c30-26-15-19(9-11-31-26)16-35-12-1-4-25(35)28(38)34-29-33-23(18-40-29)24-3-2-13-36(24)22-7-5-21(6-8-22)32-27(37)20-10-14-39-17-20/h1,4-9,11-12,15,18,20,24H,2-3,10,13-14,16-17H2,(H,32,37)(H,33,34,38)/t20?,24-/m1/s1
• InChIKey: PKNHOKRSWNFXLU-PIFIWZBESA-N
• XLogP: 5.10
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 169049402) is 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

What is the SMILES notation for 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The canonical SMILES for 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is O=C(Nc1nc([C@H]2CCCN2c2ccc(NC(=O)C3CCOC3)cc2)cs1)c1cccn1Cc1ccnc(F)c1.

What is the InChIKey of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The InChIKey is PKNHOKRSWNFXLU-PIFIWZBESA-N. The full InChI is InChI=1S/C29H29FN6O3S/c30-26-15-19(9-11-31-26)16-35-12-1-4-25(35)28(38)34-29-33-23(18-40-29)24-3-2-13-36(24)22-7-5-21(6-8-22)32-27(37)20-10-14-39-17-20/h1,4-9,11-12,15,18,20,24H,2-3,10,13-14,16-17H2,(H,32,37)(H,33,34,38)/t20?,24-/m1/s1.

What are the key properties of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-(oxolane-3-carbonylamino)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 169049402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).