N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide

C37H39F3N6O5 — CID 164885552

IUPACN-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)c1cc(OC(F)(F)F)c2ncccc2c1)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C37H39F3N6O5/c1-35(2,3)18-28(33(49)46-20-36(17-24(46)19-41)25-9-5-6-10-26(25)44-34(36)50)45(4)32(48)27(14-21-11-12-21)43-31(47)23-15-22-8-7-13-42-30(22)29(16-23)51-37(38,39)40/h5-10,13,15-16,21,24,27-28H,11-12,14,17-18,20H2,1-4H3,(H,43,47)(H,44,50)/t24-,27-,28-,36-/m0/s1
InChIKeyVVTLOISICIAHMZ-QVDRQFMESA-N
MW704.75 g/mol
LogP5.31
Rot. Bonds9

About N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide

N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide (PubChem CID 164885552) has the molecular formula C37H39F3N6O5 and a molecular weight of 704.75 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide
PubChem CID164885552
Molecular FormulaC37H39F3N6O5
Molecular Weight704.75 g/mol
Exact Mass704.29
IUPAC NameN-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)c1cc(OC(F)(F)F)c2ncccc2c1)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C37H39F3N6O5/c1-35(2,3)18-28(33(49)46-20-36(17-24(46)19-41)25-9-5-6-10-26(25)44-34(36)50)45(4)32(48)27(14-21-11-12-21)43-31(47)23-15-22-8-7-13-42-30(22)29(16-23)51-37(38,39)40/h5-10,13,15-16,21,24,27-28H,11-12,14,17-18,20H2,1-4H3,(H,43,47)(H,44,50)/t24-,27-,28-,36-/m0/s1
InChIKeyVVTLOISICIAHMZ-QVDRQFMESA-N
XLogP5.31
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide (CID 164885552) is N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide is CN(C(=O)[C@H](CC1CC1)NC(=O)c1cc(OC(F)(F)F)c2ncccc2c1)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide?
The InChIKey is VVTLOISICIAHMZ-QVDRQFMESA-N. The full InChI is InChI=1S/C37H39F3N6O5/c1-35(2,3)18-28(33(49)46-20-36(17-24(46)19-41)25-9-5-6-10-26(25)44-34(36)50)45(4)32(48)27(14-21-11-12-21)43-31(47)23-15-22-8-7-13-42-30(22)29(16-23)51-37(38,39)40/h5-10,13,15-16,21,24,27-28H,11-12,14,17-18,20H2,1-4H3,(H,43,47)(H,44,50)/t24-,27-,28-,36-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide?
N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide has a molecular weight of 704.75 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-8-(trifluoromethoxy)quinoline-6-carboxamide is sourced from PubChem (CID 164885552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).