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

C28H27F2N5O4 — CID 174241659

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

N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide (PubChem CID 174241659) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
• PubChem CID: 174241659
• Molecular Formula: C28H27F2N5O4
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.20
• IUPAC Name: N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
• SMILES: CC(C)C[C@@H](C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccccc1NC2=O)N(C)C(=O)c1cc2c(F)cc(F)cc2[nH]1
• InChI: InChI=1S/C28H27F2N5O4/c1-15(2)8-23(34(3)25(36)22-11-18-19(30)9-16(29)10-21(18)32-22)26(37)35-14-28(12-17(35)13-31)27(38)33-20-6-4-5-7-24(20)39-28/h4-7,9-11,15,17,23,32H,8,12,14H2,1-3H3,(H,33,38)/t17-,23-,28+/m0/s1
• InChIKey: HZSOVNKQHCVHFB-AXNJZRPJSA-N
• XLogP: 3.83
• TPSA: 118.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide (CID 174241659) is N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide is CC(C)C[C@@H](C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccccc1NC2=O)N(C)C(=O)c1cc2c(F)cc(F)cc2[nH]1.

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

The InChIKey is HZSOVNKQHCVHFB-AXNJZRPJSA-N. The full InChI is InChI=1S/C28H27F2N5O4/c1-15(2)8-23(34(3)25(36)22-11-18-19(30)9-16(29)10-21(18)32-22)26(37)35-14-28(12-17(35)13-31)27(38)33-20-6-4-5-7-24(20)39-28/h4-7,9-11,15,17,23,32H,8,12,14H2,1-3H3,(H,33,38)/t17-,23-,28+/m0/s1.

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

N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 174241659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).