N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide

C27H25F2N5O3 — CID 163373593

About N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide

N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide (PubChem CID 163373593) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
• PubChem CID: 163373593
• Molecular Formula: C27H25F2N5O3
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.19
• IUPAC Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1cc(F)ccc12
• InChI: InChI=1S/C27H25F2N5O3/c1-14(2)8-23(32-24(35)22-10-17-19(29)4-3-5-20(17)31-22)25(36)34-13-27(11-16(34)12-30)18-7-6-15(28)9-21(18)33-26(27)37/h3-7,9-10,14,16,23,31H,8,11,13H2,1-2H3,(H,32,35)(H,33,37)/t16-,23-,27-/m0/s1
• InChIKey: SHJCXFKMLFSTEX-DIJZJMTMSA-N
• XLogP: 3.61
• TPSA: 118.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide (CID 163373593) is N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1cc(F)ccc12.

What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide?

The InChIKey is SHJCXFKMLFSTEX-DIJZJMTMSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c1-14(2)8-23(32-24(35)22-10-17-19(29)4-3-5-20(17)31-22)25(36)34-13-27(11-16(34)12-30)18-7-6-15(28)9-21(18)33-26(27)37/h3-7,9-10,14,16,23,31H,8,11,13H2,1-2H3,(H,32,35)(H,33,37)/t16-,23-,27-/m0/s1.

What are the key properties of N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide?

N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 163373593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).