N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide

C30H29F2N5O3 — CID 163373418

About N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide

N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide (PubChem CID 163373418) has the molecular formula C30H29F2N5O3 and a molecular weight of 545.59 g/mol. Its IUPAC name is N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
• PubChem CID: 163373418
• Molecular Formula: C30H29F2N5O3
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.22
• IUPAC Name: N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
• SMILES: CN(C(=O)c1cc2c(F)cc(F)cc2[nH]1)[C@@]1(C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccccc23)CC1C(C)(C)C
• InChI: InChI=1S/C30H29F2N5O3/c1-28(2,3)24-13-30(24,36(4)25(38)23-11-18-20(32)9-16(31)10-22(18)34-23)27(40)37-15-29(12-17(37)14-33)19-7-5-6-8-21(19)35-26(29)39/h5-11,17,24,34H,12-13,15H2,1-4H3,(H,35,39)/t17-,24?,29-,30-/m0/s1
• InChIKey: ICSAMRZWLGIHBH-CVVLLXCWSA-N
• XLogP: 4.34
• TPSA: 109.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide?

The IUPAC name of N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide (CID 163373418) is N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide?

The canonical SMILES for N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide is CN(C(=O)c1cc2c(F)cc(F)cc2[nH]1)[C@@]1(C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccccc23)CC1C(C)(C)C.

What is the InChIKey of N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide?

The InChIKey is ICSAMRZWLGIHBH-CVVLLXCWSA-N. The full InChI is InChI=1S/C30H29F2N5O3/c1-28(2,3)24-13-30(24,36(4)25(38)23-11-18-20(32)9-16(31)10-22(18)34-23)27(40)37-15-29(12-17(37)14-33)19-7-5-6-8-21(19)35-26(29)39/h5-11,17,24,34H,12-13,15H2,1-4H3,(H,35,39)/t17-,24?,29-,30-/m0/s1.

What are the key properties of N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide?

N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-tert-butyl-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]cyclopropyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 163373418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).