bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite

C57H65Cl2F5N8O6S — CID 167702501

IUPACbis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite
SMILESCSF.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC(F)(F)CC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC(F)(F)CC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/2C28H31ClF2N4O3.CH3FS/c2*29-20-6-3-5-18-13-21(34-24(18)20)26(38)35-16-27(8-10-28(30,31)11-9-27)14-22(35)25(37)33-19(15-32)12-17-4-1-2-7-23(17)36;1-3-2/h2*3,5-6,13,17,19,22,34H,1-2,4,7-12,14,16H2,(H,33,37);1H3/t2*17-,19-,22?;/m00./s1
InChIKeyYPMGRDDFXDOWIV-YHJCJNJOSA-N
MW1156.16 g/mol
LogP12.01
Rot. Bonds10

About bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite

bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite (PubChem CID 167702501) has the molecular formula C57H65Cl2F5N8O6S and a molecular weight of 1156.16 g/mol. Its IUPAC name is bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite.

Molecular Properties

Compound Namebis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite
PubChem CID167702501
Molecular FormulaC57H65Cl2F5N8O6S
Molecular Weight1156.16 g/mol
Exact Mass1154.40
IUPAC Namebis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite
SMILESCSF.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC(F)(F)CC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC(F)(F)CC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/2C28H31ClF2N4O3.CH3FS/c2*29-20-6-3-5-18-13-21(34-24(18)20)26(38)35-16-27(8-10-28(30,31)11-9-27)14-22(35)25(37)33-19(15-32)12-17-4-1-2-7-23(17)36;1-3-2/h2*3,5-6,13,17,19,22,34H,1-2,4,7-12,14,16H2,(H,33,37);1H3/t2*17-,19-,22?;/m00./s1
InChIKeyYPMGRDDFXDOWIV-YHJCJNJOSA-N
XLogP12.01
TPSA212.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.16
LogP ≤ 512.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite with MolForge

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Related Compounds

(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide
CID 166611588
(3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide
CID 166611587
2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
CID 157156035
(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
CID 163941910
(3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
CID 166611576
(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
CID 166611610
(3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
CID 166611611
(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
CID 166611612
(3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
CID 166611613
6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide
CID 158438747
6-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide
CID 158438748
6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide
CID 160650417

Frequently Asked Questions

What is the IUPAC name of bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite?
The IUPAC name of bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite (CID 167702501) is bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite.
What is the SMILES notation for bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite?
The canonical SMILES for bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite is CSF.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC(F)(F)CC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC(F)(F)CC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.
What is the InChIKey of bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite?
The InChIKey is YPMGRDDFXDOWIV-YHJCJNJOSA-N. The full InChI is InChI=1S/2C28H31ClF2N4O3.CH3FS/c2*29-20-6-3-5-18-13-21(34-24(18)20)26(38)35-16-27(8-10-28(30,31)11-9-27)14-22(35)25(37)33-19(15-32)12-17-4-1-2-7-23(17)36;1-3-2/h2*3,5-6,13,17,19,22,34H,1-2,4,7-12,14,16H2,(H,33,37);1H3/t2*17-,19-,22?;/m00./s1.
What are the key properties of bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite?
bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite has a molecular weight of 1156.16 g/mol, XLogP of 12.01, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite is sourced from PubChem (CID 167702501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).