N-[(2S)-1-[(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 171732981

IUPACN-[(2S)-1-[(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
SMILESCC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C#N)Oc1ccccc1NC2=O)N(C)C(=O)c1cc2c(F)cc(F)cc2[nH]1
InChIInChI=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
InChIKeyHZSOVNKQHCVHFB-QAXIVUAVSA-N
MW535.55 g/mol
LogP3.83
Rot. Bonds5

About N-[(2S)-1-[(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-[(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 171732981) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is N-[(2S)-1-[(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 NameN-[(2S)-1-[(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 CID171732981
Molecular FormulaC28H27F2N5O4
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC NameN-[(2S)-1-[(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
SMILESCC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C#N)Oc1ccccc1NC2=O)N(C)C(=O)c1cc2c(F)cc(F)cc2[nH]1
InChIInChI=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
InChIKeyHZSOVNKQHCVHFB-QAXIVUAVSA-N
XLogP3.83
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(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 with MolForge

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Related Compounds

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
(2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide
CID 171733073
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 165414269
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-(4,6-difluoro-1H-indol-2-yl)-N-methyl-3-oxopropanamide
CID 168880683
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 165414336
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 163373589
N-[1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 167075427
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 165414310
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 165414332
N-[1-(2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide
CID 172874963
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N,3-dimethyl-1H-indole-2-carboxamide
CID 163372907
N-[(2S)-1-[(3R)-4-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 165414341

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(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-[(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 171732981) is N-[(2S)-1-[(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-[(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-[(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)N1CC2(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-[(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-QAXIVUAVSA-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-[(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-[(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-[(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 171732981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).