N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide

C24H20ClF3N6O2S — CID 176763728

About N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide

N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide (PubChem CID 176763728) has the molecular formula C24H20ClF3N6O2S and a molecular weight of 548.98 g/mol. Its IUPAC name is N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide
• PubChem CID: 176763728
• Molecular Formula: C24H20ClF3N6O2S
• Molecular Weight: 548.98 g/mol
• Exact Mass: 548.10
• IUPAC Name: N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide
• SMILES: Cc1c(Cn2cc(OC(F)F)cc2C(=O)Nc2nc(/C=C/c3ncn(C4CC4)c3Cl)cs2)ccnc1F
• InChI: InChI=1S/C24H20ClF3N6O2S/c1-13-14(6-7-29-21(13)26)9-33-10-17(36-23(27)28)8-19(33)22(35)32-24-31-15(11-37-24)2-5-18-20(25)34(12-30-18)16-3-4-16/h2,5-8,10-12,16,23H,3-4,9H2,1H3,(H,31,32,35)/b5-2+
• InChIKey: DNJIDAGFYFPHKO-GORDUTHDSA-N
• XLogP: 6.04
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.98
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
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 N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide (CID 176763728) is N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide is Cc1c(Cn2cc(OC(F)F)cc2C(=O)Nc2nc(/C=C/c3ncn(C4CC4)c3Cl)cs2)ccnc1F.

What is the InChIKey of N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide?

The InChIKey is DNJIDAGFYFPHKO-GORDUTHDSA-N. The full InChI is InChI=1S/C24H20ClF3N6O2S/c1-13-14(6-7-29-21(13)26)9-33-10-17(36-23(27)28)8-19(33)22(35)32-24-31-15(11-37-24)2-5-18-20(25)34(12-30-18)16-3-4-16/h2,5-8,10-12,16,23H,3-4,9H2,1H3,(H,31,32,35)/b5-2+.

What are the key properties of N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide?

N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide has a molecular weight of 548.98 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-(5-chloro-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)-1-[(2-fluoro-3-methyl-4-pyridinyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 176763728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).