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

C27H26F5N5O — CID 146455975

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

N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455975) has the molecular formula C27H26F5N5O and a molecular weight of 531.53 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• PubChem CID: 146455975
• Molecular Formula: C27H26F5N5O
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• SMILES: [H]/N=C1\CCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(F)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
• InChI: InChI=1S/C27H26F5N5O/c1-36-14-20(25(35-36)27(30,31)32)18-9-15(13-37-8-2-3-23(37)33)10-19(11-18)26(38)34-24(16-4-5-16)17-6-7-21(28)22(29)12-17/h6-7,9-12,14,16,24,33H,2-5,8,13H2,1H3,(H,34,38)/b33-23+/t24-/m0/s1
• InChIKey: DPXMABMSVGGUBP-MWNHSZSISA-N
• XLogP: 5.84
• TPSA: 74.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455975) is N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

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

The canonical SMILES for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=C1\CCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(F)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1.

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

The InChIKey is DPXMABMSVGGUBP-MWNHSZSISA-N. The full InChI is InChI=1S/C27H26F5N5O/c1-36-14-20(25(35-36)27(30,31)32)18-9-15(13-37-8-2-3-23(37)33)10-19(11-18)26(38)34-24(16-4-5-16)17-6-7-21(28)22(29)12-17/h6-7,9-12,14,16,24,33H,2-5,8,13H2,1H3,(H,34,38)/b33-23+/t24-/m0/s1.

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

N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 531.53 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).