tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate

C27H24Cl2F3N5O3S — CID 175140509

About tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate

tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate (PubChem CID 175140509) has the molecular formula C27H24Cl2F3N5O3S and a molecular weight of 626.49 g/mol. Its IUPAC name is tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate
• PubChem CID: 175140509
• Molecular Formula: C27H24Cl2F3N5O3S
• Molecular Weight: 626.49 g/mol
• Exact Mass: 625.09
• IUPAC Name: tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2CN(c3sc(NC(=O)c4cnc(Cl)c(Cl)c4)nc3-c3cccc(C(F)(F)F)c3)C=C21
• InChI: InChI=1S/C27H24Cl2F3N5O3S/c1-26(2,3)40-25(39)37-8-7-15-12-36(13-19(15)37)23-20(14-5-4-6-17(9-14)27(30,31)32)34-24(41-23)35-22(38)16-10-18(28)21(29)33-11-16/h4-6,9-11,13,15H,7-8,12H2,1-3H3,(H,34,35,38)
• InChIKey: VHJMXDUTNQCODB-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.49
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate (CID 175140509) is tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CCC2CN(c3sc(NC(=O)c4cnc(Cl)c(Cl)c4)nc3-c3cccc(C(F)(F)F)c3)C=C21.

What is the InChIKey of tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate?

The InChIKey is VHJMXDUTNQCODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F3N5O3S/c1-26(2,3)40-25(39)37-8-7-15-12-36(13-19(15)37)23-20(14-5-4-6-17(9-14)27(30,31)32)34-24(41-23)35-22(38)16-10-18(28)21(29)33-11-16/h4-6,9-11,13,15H,7-8,12H2,1-3H3,(H,34,35,38).

What are the key properties of tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate?

tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate has a molecular weight of 626.49 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrole-1-carboxylate is sourced from PubChem (CID 175140509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).