N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide

C28H28ClF4N5O — CID 146455736

About N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide

N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide (PubChem CID 146455736) has the molecular formula C28H28ClF4N5O and a molecular weight of 562.01 g/mol. Its IUPAC name is N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide
• PubChem CID: 146455736
• Molecular Formula: C28H28ClF4N5O
• Molecular Weight: 562.01 g/mol
• Exact Mass: 561.19
• IUPAC Name: N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide
• SMILES: [H]/N=C1\CCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(Cl)c2)C2CC2)cc(-c2cn(CC)nc2C(F)(F)F)c1
• InChI: InChI=1S/C28H28ClF4N5O/c1-2-38-15-21(26(36-38)28(31,32)33)19-10-16(14-37-9-3-4-24(37)34)11-20(12-19)27(39)35-25(17-5-6-17)18-7-8-23(30)22(29)13-18/h7-8,10-13,15,17,25,34H,2-6,9,14H2,1H3,(H,35,39)/b34-24+/t25-/m0/s1
• InChIKey: GBODVALIPVDSSV-XHGOAAKSSA-N
• XLogP: 6.84
• TPSA: 74.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.01
LogP ≤ 5	6.84
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)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide?

The IUPAC name of N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide (CID 146455736) is N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide?

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

What is the InChIKey of N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide?

The InChIKey is GBODVALIPVDSSV-XHGOAAKSSA-N. The full InChI is InChI=1S/C28H28ClF4N5O/c1-2-38-15-21(26(36-38)28(31,32)33)19-10-16(14-37-9-3-4-24(37)34)11-20(12-19)27(39)35-25(17-5-6-17)18-7-8-23(30)22(29)13-18/h7-8,10-13,15,17,25,34H,2-6,9,14H2,1H3,(H,35,39)/b34-24+/t25-/m0/s1.

What are the key properties of N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide?

N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 562.01 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 146455736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).