2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide

C33H29F4N7O4 — CID 170787970

IUPAC2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide
SMILESCN1CC(CC#N)(n2cc(-c3ccc4c(c3)C(=O)C[C@]43NC(=O)N(CC(=O)N(Cc4ccc(F)cc4)C4(C(F)(F)F)CC4)C3=O)cn2)C1
InChIInChI=1S/C33H29F4N7O4/c1-41-18-30(19-41,10-11-38)44-16-22(14-39-44)21-4-7-25-24(12-21)26(45)13-32(25)28(47)42(29(48)40-32)17-27(46)43(31(8-9-31)33(35,36)37)15-20-2-5-23(34)6-3-20/h2-7,12,14,16H,8-10,13,15,17-19H2,1H3,(H,40,48)/t32-/m0/s1
InChIKeyQLORFQXLRLXXQK-YTTGMZPUSA-N
MW663.63 g/mol
LogP3.70
Rot. Bonds8

About 2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide

2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide (PubChem CID 170787970) has the molecular formula C33H29F4N7O4 and a molecular weight of 663.63 g/mol. Its IUPAC name is 2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide
PubChem CID170787970
Molecular FormulaC33H29F4N7O4
Molecular Weight663.63 g/mol
Exact Mass663.22
IUPAC Name2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide
SMILESCN1CC(CC#N)(n2cc(-c3ccc4c(c3)C(=O)C[C@]43NC(=O)N(CC(=O)N(Cc4ccc(F)cc4)C4(C(F)(F)F)CC4)C3=O)cn2)C1
InChIInChI=1S/C33H29F4N7O4/c1-41-18-30(19-41,10-11-38)44-16-22(14-39-44)21-4-7-25-24(12-21)26(45)13-32(25)28(47)42(29(48)40-32)17-27(46)43(31(8-9-31)33(35,36)37)15-20-2-5-23(34)6-3-20/h2-7,12,14,16H,8-10,13,15,17-19H2,1H3,(H,40,48)/t32-/m0/s1
InChIKeyQLORFQXLRLXXQK-YTTGMZPUSA-N
XLogP3.70
TPSA131.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.63
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide?
The IUPAC name of 2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide (CID 170787970) is 2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide.
What is the SMILES notation for 2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide?
The canonical SMILES for 2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide is CN1CC(CC#N)(n2cc(-c3ccc4c(c3)C(=O)C[C@]43NC(=O)N(CC(=O)N(Cc4ccc(F)cc4)C4(C(F)(F)F)CC4)C3=O)cn2)C1.
What is the InChIKey of 2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide?
The InChIKey is QLORFQXLRLXXQK-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H29F4N7O4/c1-41-18-30(19-41,10-11-38)44-16-22(14-39-44)21-4-7-25-24(12-21)26(45)13-32(25)28(47)42(29(48)40-32)17-27(46)43(31(8-9-31)33(35,36)37)15-20-2-5-23(34)6-3-20/h2-7,12,14,16H,8-10,13,15,17-19H2,1H3,(H,40,48)/t32-/m0/s1.
What are the key properties of 2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide?
2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide has a molecular weight of 663.63 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide is sourced from PubChem (CID 170787970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).