azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate

C28H28FN7O3S — CID 162743892

About azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate

azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate (PubChem CID 162743892) has the molecular formula C28H28FN7O3S and a molecular weight of 561.64 g/mol. Its IUPAC name is azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate
• PubChem CID: 162743892
• Molecular Formula: C28H28FN7O3S
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.20
• IUPAC Name: azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate
• SMILES: O=C(Nc1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)cc1)OC1CNC1
• InChI: InChI=1S/C28H28FN7O3S/c29-25-13-18(9-10-31-25)16-35-11-1-4-24(35)26(37)34-27-33-22(17-40-27)23-3-2-12-36(23)20-7-5-19(6-8-20)32-28(38)39-21-14-30-15-21/h1,4-11,13,17,21,23,30H,2-3,12,14-16H2,(H,32,38)(H,33,34,37)/t23-/m1/s1
• InChIKey: IJCPIAIDFQBYTE-HSZRJFAPSA-N
• XLogP: 4.64
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate?

The IUPAC name of azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate (CID 162743892) is azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate.

What is the SMILES notation for azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate?

The canonical SMILES for azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate is O=C(Nc1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)cc1)OC1CNC1.

What is the InChIKey of azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate?

The InChIKey is IJCPIAIDFQBYTE-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28FN7O3S/c29-25-13-18(9-10-31-25)16-35-11-1-4-24(35)26(37)34-27-33-22(17-40-27)23-3-2-12-36(23)20-7-5-19(6-8-20)32-28(38)39-21-14-30-15-21/h1,4-11,13,17,21,23,30H,2-3,12,14-16H2,(H,32,38)(H,33,34,37)/t23-/m1/s1.

What are the key properties of azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate?

azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate has a molecular weight of 561.64 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-yl N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 162743892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).