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

C29H29F2N5O4 — CID 165414274

IUPACN-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C29H29F2N5O4/c1-16(2)11-23(35(3)25(37)22-12-18-20(33-22)9-6-10-24(18)40-28(30)31)26(38)36-15-29(13-17(36)14-32)19-7-4-5-8-21(19)34-27(29)39/h4-10,12,16-17,23,28,33H,11,13,15H2,1-3H3,(H,34,39)/t17?,23-,29-/m0/s1
InChIKeyOMZVAVJLTIJFOA-HQZIMTCWSA-N
MW549.58 g/mol
LogP4.27
Rot. Bonds7

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

N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide (PubChem CID 165414274) has the molecular formula C29H29F2N5O4 and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide
PubChem CID165414274
Molecular FormulaC29H29F2N5O4
Molecular Weight549.58 g/mol
Exact Mass549.22
IUPAC NameN-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C29H29F2N5O4/c1-16(2)11-23(35(3)25(37)22-12-18-20(33-22)9-6-10-24(18)40-28(30)31)26(38)36-15-29(13-17(36)14-32)19-7-4-5-8-21(19)34-27(29)39/h4-10,12,16-17,23,28,33H,11,13,15H2,1-3H3,(H,34,39)/t17?,23-,29-/m0/s1
InChIKeyOMZVAVJLTIJFOA-HQZIMTCWSA-N
XLogP4.27
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-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]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide (CID 165414274) is N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-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]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-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]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide is CC(C)C[C@@H](C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1cc2c(OC(F)F)cccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide?
The InChIKey is OMZVAVJLTIJFOA-HQZIMTCWSA-N. The full InChI is InChI=1S/C29H29F2N5O4/c1-16(2)11-23(35(3)25(37)22-12-18-20(33-22)9-6-10-24(18)40-28(30)31)26(38)36-15-29(13-17(36)14-32)19-7-4-5-8-21(19)34-27(29)39/h4-10,12,16-17,23,28,33H,11,13,15H2,1-3H3,(H,34,39)/t17?,23-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide?
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 165414274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).