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

C31H31F2N5O3 — CID 165414332

IUPACN-[(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
SMILESCN(C(=O)c1cc2c(F)cc(F)cc2[nH]1)[C@@H](CC1CCCCC1)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C31H31F2N5O3/c1-37(28(39)26-14-21-23(33)12-19(32)13-25(21)35-26)27(11-18-7-3-2-4-8-18)29(40)38-17-31(15-20(38)16-34)22-9-5-6-10-24(22)36-30(31)41/h5-6,9-10,12-14,18,20,27,35H,2-4,7-8,11,15,17H2,1H3,(H,36,41)/t20?,27-,31-/m0/s1
InChIKeyKMALEGFDBQURNA-PHKULJEYSA-N
MW559.62 g/mol
LogP4.87
Rot. Bonds5

About 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

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 (PubChem CID 165414332) has the molecular formula C31H31F2N5O3 and a molecular weight of 559.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID165414332
Molecular FormulaC31H31F2N5O3
Molecular Weight559.62 g/mol
Exact Mass559.24
IUPAC NameN-[(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
SMILESCN(C(=O)c1cc2c(F)cc(F)cc2[nH]1)[C@@H](CC1CCCCC1)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C31H31F2N5O3/c1-37(28(39)26-14-21-23(33)12-19(32)13-25(21)35-26)27(11-18-7-3-2-4-8-18)29(40)38-17-31(15-20(38)16-34)22-9-5-6-10-24(22)36-30(31)41/h5-6,9-10,12-14,18,20,27,35H,2-4,7-8,11,15,17H2,1H3,(H,36,41)/t20?,27-,31-/m0/s1
InChIKeyKMALEGFDBQURNA-PHKULJEYSA-N
XLogP4.87
TPSA109.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)c1cc2c(F)cc(F)cc2[nH]1)[C@@H](CC1CCCCC1)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of 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?
The InChIKey is KMALEGFDBQURNA-PHKULJEYSA-N. The full InChI is InChI=1S/C31H31F2N5O3/c1-37(28(39)26-14-21-23(33)12-19(32)13-25(21)35-26)27(11-18-7-3-2-4-8-18)29(40)38-17-31(15-20(38)16-34)22-9-5-6-10-24(22)36-30(31)41/h5-6,9-10,12-14,18,20,27,35H,2-4,7-8,11,15,17H2,1H3,(H,36,41)/t20?,27-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 559.62 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165414332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).