N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite

C79H86Cl3F7N12O10S — CID 163989778

IUPACN-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite
SMILESCSF.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2
InChIInChI=1S/C26H29ClF2N4O4.2C26H27ClF2N4O3.CH3FS/c27-16-6-3-5-15-9-18(31-21(15)16)24(37)33-13-25(11-26(28,29)12-25)10-19(33)23(36)32-17(22(30)35)8-14-4-1-2-7-20(14)34;2*27-18-6-3-5-16-9-19(32-22(16)18)24(36)33-14-25(12-26(28,29)13-25)10-20(33)23(35)31-17(11-30)8-15-4-1-2-7-21(15)34;1-3-2/h3,5-6,9,14,17,19,31H,1-2,4,7-8,10-13H2,(H2,30,35)(H,32,36);2*3,5-6,9,15,17,20,32H,1-2,4,7-8,10,12-14H2,(H,31,35);1H3/t14-,17-,19?;2*15-,17-,20?;/m000./s1
InChIKeyTZOUOOYOOMDSMV-ABXQVHOKSA-N
MW1635.04 g/mol
LogP14.02
Rot. Bonds16

About N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite

N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite (PubChem CID 163989778) has the molecular formula C79H86Cl3F7N12O10S and a molecular weight of 1635.04 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite
PubChem CID163989778
Molecular FormulaC79H86Cl3F7N12O10S
Molecular Weight1635.04 g/mol
Exact Mass1632.53
IUPAC NameN-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite
SMILESCSF.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2
InChIInChI=1S/C26H29ClF2N4O4.2C26H27ClF2N4O3.CH3FS/c27-16-6-3-5-15-9-18(31-21(15)16)24(37)33-13-25(11-26(28,29)12-25)10-19(33)23(36)32-17(22(30)35)8-14-4-1-2-7-20(14)34;2*27-18-6-3-5-16-9-19(32-22(16)18)24(36)33-14-25(12-26(28,29)13-25)10-20(33)23(35)31-17(11-30)8-15-4-1-2-7-21(15)34;1-3-2/h3,5-6,9,14,17,19,31H,1-2,4,7-8,10-13H2,(H2,30,35)(H,32,36);2*3,5-6,9,15,17,20,32H,1-2,4,7-8,10,12-14H2,(H,31,35);1H3/t14-,17-,19?;2*15-,17-,20?;/m000./s1
InChIKeyTZOUOOYOOMDSMV-ABXQVHOKSA-N
XLogP14.02
TPSA337.48 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001635.04
LogP ≤ 514.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite with MolForge

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Related Compounds

tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate
CID 163489136
(6-chloro-1H-indol-2-yl)-[8,8-difluoro-3,3-di(propan-2-yl)-2-azaspiro[4.5]decan-2-yl]methanone;(4-chloro-1H-indol-2-yl)-[3,3-di(propan-2-yl)-2-azaspiro[4.5]decan-2-yl]methanone;(6-chloro-1H-indol-2-yl)-[3,3-di(propan-2-yl)-2-azaspiro[4.5]decan-2-yl]methanone;(7-chloro-1H-indol-2-yl)-[3,3-di(propan-2-yl)-2-azaspiro[4.5]decan-2-yl]methanone;(4-chloro-1H-indol-2-yl)-[7,7-di(propan-2-yl)-6-azaspiro[3.4]octan-6-yl]methanone;(7-chloro-1H-indol-2-yl)-[7,7-di(propan-2-yl)-6-azaspiro[3.4]octan-6-yl]methanone
CID 163879967
bis(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);methyl thiohypofluorite
CID 164004243
(4-chloro-1H-indol-2-yl)-(8,8-difluoro-3,3-dimethyl-2-azaspiro[4.5]decan-2-yl)methanone;(6-chloro-1H-indol-2-yl)-(8,8-difluoro-3,3-dimethyl-2-azaspiro[4.5]decan-2-yl)methanone;(4-chloro-1H-indol-2-yl)-(3,3-dimethyl-2-azaspiro[4.5]decan-2-yl)methanone;(6-chloro-1H-indol-2-yl)-(3,3-dimethyl-2-azaspiro[4.5]decan-2-yl)methanone;(7-chloro-1H-indol-2-yl)-(3,3-dimethyl-2-azaspiro[4.5]decan-2-yl)methanone;(7-chloro-1H-indol-2-yl)-(7,7-dimethyl-6-azaspiro[3.4]octan-6-yl)methanone;ethane
CID 167684628
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
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1H-indole-2-carboxamide;5-chloro-N-[1-(4-methylphenyl)ethyl]-1H-indole-2-carboxamide;5-chloro-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-methyl-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-fluoro-3-methyl-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-fluoro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide;6-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide
CID 157350329
N-[(3-chlorophenyl)methyl]-1H-indole-2-carboxamide;N-cyclohexyl-1H-indole-2-carboxamide;N-cyclopentyl-1H-indole-2-carboxamide;N-heptyl-1H-indole-2-carboxamide;bis(N-(4-methylcyclohexyl)-1H-indole-2-carboxamide);N-octyl-1H-indole-2-carboxamide;N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-indole-2-carboxamide
CID 158462371
5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide;5-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-fluoro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 159590593
5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide;6-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;6-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(5-fluoro-1H-indol-2-yl)methyl]benzamide;5-fluoro-1-methyl-N-[(1R)-1-phenylethyl]indole-2-carboxamide;6-fluoro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 162247821
N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide)
CID 163466390
N-[(2S)-1-amino-3-[(1S)-4,4-dimethyl-2-oxocyclopentyl]-1-oxopropan-2-yl]-2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide;bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclopentyl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite
CID 163582959
bis(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);methyl thiohypofluorite
CID 163782921

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite (CID 163989778) is N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite is CSF.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite?
The InChIKey is TZOUOOYOOMDSMV-ABXQVHOKSA-N. The full InChI is InChI=1S/C26H29ClF2N4O4.2C26H27ClF2N4O3.CH3FS/c27-16-6-3-5-15-9-18(31-21(15)16)24(37)33-13-25(11-26(28,29)12-25)10-19(33)23(36)32-17(22(30)35)8-14-4-1-2-7-20(14)34;2*27-18-6-3-5-16-9-19(32-22(16)18)24(36)33-14-25(12-26(28,29)13-25)10-20(33)23(35)31-17(11-30)8-15-4-1-2-7-21(15)34;1-3-2/h3,5-6,9,14,17,19,31H,1-2,4,7-8,10-13H2,(H2,30,35)(H,32,36);2*3,5-6,9,15,17,20,32H,1-2,4,7-8,10,12-14H2,(H,31,35);1H3/t14-,17-,19?;2*15-,17-,20?;/m000./s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite?
N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite has a molecular weight of 1635.04 g/mol, XLogP of 14.02, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(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);methyl thiohypofluorite is sourced from PubChem (CID 163989778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).