N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide

C28H35F2N5O4 — CID 142495258

IUPACN-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESO=C(NC(C(=O)Nc1ccc2c(c1)NC(=O)C21CCOCC1)C1CCCCCCC1)c1ccnn1CC(F)F
InChIInChI=1S/C28H35F2N5O4/c29-23(30)17-35-22(10-13-31-35)25(36)34-24(18-6-4-2-1-3-5-7-18)26(37)32-19-8-9-20-21(16-19)33-27(38)28(20)11-14-39-15-12-28/h8-10,13,16,18,23-24H,1-7,11-12,14-15,17H2,(H,32,37)(H,33,38)(H,34,36)
InChIKeyOUSBOHCAPMEXCG-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.25
Rot. Bonds7

About N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide

N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 142495258) has the molecular formula C28H35F2N5O4 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID142495258
Molecular FormulaC28H35F2N5O4
Molecular Weight543.62 g/mol
Exact Mass543.27
IUPAC NameN-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESO=C(NC(C(=O)Nc1ccc2c(c1)NC(=O)C21CCOCC1)C1CCCCCCC1)c1ccnn1CC(F)F
InChIInChI=1S/C28H35F2N5O4/c29-23(30)17-35-22(10-13-31-35)25(36)34-24(18-6-4-2-1-3-5-7-18)26(37)32-19-8-9-20-21(16-19)33-27(38)28(20)11-14-39-15-12-28/h8-10,13,16,18,23-24H,1-7,11-12,14-15,17H2,(H,32,37)(H,33,38)(H,34,36)
InChIKeyOUSBOHCAPMEXCG-UHFFFAOYSA-N
XLogP4.25
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 142495258) is N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide is O=C(NC(C(=O)Nc1ccc2c(c1)NC(=O)C21CCOCC1)C1CCCCCCC1)c1ccnn1CC(F)F.
What is the InChIKey of N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is OUSBOHCAPMEXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O4/c29-23(30)17-35-22(10-13-31-35)25(36)34-24(18-6-4-2-1-3-5-7-18)26(37)32-19-8-9-20-21(16-19)33-27(38)28(20)11-14-39-15-12-28/h8-10,13,16,18,23-24H,1-7,11-12,14-15,17H2,(H,32,37)(H,33,38)(H,34,36).
What are the key properties of N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 142495258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).