N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide

C30H26ClF4N5O — CID 118202559

About N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide

N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide (PubChem CID 118202559) has the molecular formula C30H26ClF4N5O and a molecular weight of 584.02 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
• PubChem CID: 118202559
• Molecular Formula: C30H26ClF4N5O
• Molecular Weight: 584.02 g/mol
• Exact Mass: 583.18
• IUPAC Name: N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
• SMILES: N#Cc1ccc(/C=C/CN2CCC3(CC2)CN(C(=O)NCc2ccnc(Cl)c2)c2c(F)ccc(C(F)(F)F)c23)cc1
• InChI: InChI=1S/C30H26ClF4N5O/c31-25-16-22(9-12-37-25)18-38-28(41)40-19-29(26-23(30(33,34)35)7-8-24(32)27(26)40)10-14-39(15-11-29)13-1-2-20-3-5-21(17-36)6-4-20/h1-9,12,16H,10-11,13-15,18-19H2,(H,38,41)/b2-1+
• InChIKey: NMGCBOMDOFIGBN-OWOJBTEDSA-N
• XLogP: 6.54
• TPSA: 72.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.02
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide (CID 118202559) is N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide is N#Cc1ccc(/C=C/CN2CCC3(CC2)CN(C(=O)NCc2ccnc(Cl)c2)c2c(F)ccc(C(F)(F)F)c23)cc1.

What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The InChIKey is NMGCBOMDOFIGBN-OWOJBTEDSA-N. The full InChI is InChI=1S/C30H26ClF4N5O/c31-25-16-22(9-12-37-25)18-38-28(41)40-19-29(26-23(30(33,34)35)7-8-24(32)27(26)40)10-14-39(15-11-29)13-1-2-20-3-5-21(17-36)6-4-20/h1-9,12,16H,10-11,13-15,18-19H2,(H,38,41)/b2-1+.

What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide has a molecular weight of 584.02 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-fluoro-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 118202559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).