N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

C28H28F5N5OS — CID 146455944

About N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455944) has the molecular formula C28H28F5N5OS and a molecular weight of 577.62 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• PubChem CID: 146455944
• Molecular Formula: C28H28F5N5OS
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.19
• IUPAC Name: N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• SMILES: [H]/N=C1\SCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(F)c2)C2CC2)cc(-c2cn(C(C)C)nc2C(F)(F)F)c1
• InChI: InChI=1S/C28H28F5N5OS/c1-15(2)38-14-21(25(36-38)28(31,32)33)19-9-16(13-37-7-8-40-27(37)34)10-20(11-19)26(39)35-24(17-3-4-17)18-5-6-22(29)23(30)12-18/h5-6,9-12,14-15,17,24,34H,3-4,7-8,13H2,1-2H3,(H,35,39)/b34-27-/t24-/m0/s1
• InChIKey: LXDRSBABISVMHK-PAWMLQFGSA-N
• XLogP: 6.79
• TPSA: 74.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455944) is N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

What is the SMILES notation for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

The canonical SMILES for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=C1\SCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(F)c2)C2CC2)cc(-c2cn(C(C)C)nc2C(F)(F)F)c1.

What is the InChIKey of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

The InChIKey is LXDRSBABISVMHK-PAWMLQFGSA-N. The full InChI is InChI=1S/C28H28F5N5OS/c1-15(2)38-14-21(25(36-38)28(31,32)33)19-9-16(13-37-7-8-40-27(37)34)10-20(11-19)26(39)35-24(17-3-4-17)18-5-6-22(29)23(30)12-18/h5-6,9-12,14-15,17,24,34H,3-4,7-8,13H2,1-2H3,(H,35,39)/b34-27-/t24-/m0/s1.

What are the key properties of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 577.62 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).