bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane

C101H138Cl4F4N20O9S6 — CID 163450434

IUPACbis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(C)CC(C)C3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(C)CC(C)C3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(C)CCC(O)CC3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)N[C@H]3CCC[C@@H]3C)c2OC(C)C)n2ccnc(N)c12.S.S.S.S.S.S
InChIInChI=1S/C26H33ClFN5O3.3C25H31ClFN5O2.6H2S/c1-13(2)36-22-17(14(3)24-31-15(4)21-23(29)30-10-11-33(21)24)12-18(27)20(28)19(22)25(35)32-26(5)8-6-16(34)7-9-26;2*1-12(2)34-21-16(14(4)23-30-15(5)20-22(28)29-7-8-32(20)23)9-17(26)19(27)18(21)24(33)31-25(6)10-13(3)11-25;1-12(2)34-22-16(14(4)24-30-15(5)21-23(28)29-9-10-32(21)24)11-17(26)20(27)19(22)25(33)31-18-8-6-7-13(18)3;;;;;;/h10-14,16,34H,6-9H2,1-5H3,(H2,29,30)(H,32,35);2*7-9,12-14H,10-11H2,1-6H3,(H2,28,29)(H,31,33);9-14,18H,6-8H2,1-5H3,(H2,28,29)(H,31,33);6*1H2/t14-,16?,26?;2*13?,14-,25?;13-,14-,18-;;;;;;/m0000....../s1
InChIKeyBGCXZEQMHBQDEC-GYHCZFHOSA-N
MW2186.55 g/mol
LogP21.26
Rot. Bonds24

About bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane

bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane (PubChem CID 163450434) has the molecular formula C101H138Cl4F4N20O9S6 and a molecular weight of 2186.55 g/mol. Its IUPAC name is bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane.

Molecular Properties

Compound Namebis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane
PubChem CID163450434
Molecular FormulaC101H138Cl4F4N20O9S6
Molecular Weight2186.55 g/mol
Exact Mass2182.80
IUPAC Namebis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(C)CC(C)C3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(C)CC(C)C3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(C)CCC(O)CC3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)N[C@H]3CCC[C@@H]3C)c2OC(C)C)n2ccnc(N)c12.S.S.S.S.S.S
InChIInChI=1S/C26H33ClFN5O3.3C25H31ClFN5O2.6H2S/c1-13(2)36-22-17(14(3)24-31-15(4)21-23(29)30-10-11-33(21)24)12-18(27)20(28)19(22)25(35)32-26(5)8-6-16(34)7-9-26;2*1-12(2)34-21-16(14(4)23-30-15(5)20-22(28)29-7-8-32(20)23)9-17(26)19(27)18(21)24(33)31-25(6)10-13(3)11-25;1-12(2)34-22-16(14(4)24-30-15(5)21-23(28)29-9-10-32(21)24)11-17(26)20(27)19(22)25(33)31-18-8-6-7-13(18)3;;;;;;/h10-14,16,34H,6-9H2,1-5H3,(H2,29,30)(H,32,35);2*7-9,12-14H,10-11H2,1-6H3,(H2,28,29)(H,31,33);9-14,18H,6-8H2,1-5H3,(H2,28,29)(H,31,33);6*1H2/t14-,16?,26?;2*13?,14-,25?;13-,14-,18-;;;;;;/m0000....../s1
InChIKeyBGCXZEQMHBQDEC-GYHCZFHOSA-N
XLogP21.26
TPSA398.39 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002186.55
LogP ≤ 521.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Analyze bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane with MolForge

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Related Compounds

5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide
CID 138462920
5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1R,2R)-2-hydroxycyclobutyl]-6-propan-2-yloxybenzamide
CID 175019801
5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-cyclobutyl-2-fluoro-6-propan-2-yloxybenzamide
CID 166931131
5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane
CID 159417340
N-(1-acetylcyclopropyl)-5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzamide
CID 163504588
1-[[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]cyclopropane-1-carboxylic acid
CID 138462782
5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-(ethoxymethyl)cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,3R)-3-hydroxycyclopentyl]-6-propan-2-yloxybenzamide;5-[(1R)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,3R)-3-hydroxycyclopentyl]-6-propan-2-yloxybenzamide;sulfane
CID 163612846
5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane
CID 160531522
5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzamide
CID 138462996
5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide
CID 138462907
5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide
CID 138462879
[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 138462903

Frequently Asked Questions

What is the IUPAC name of bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane?
The IUPAC name of bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane (CID 163450434) is bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane.
What is the SMILES notation for bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane?
The canonical SMILES for bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(C)CC(C)C3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(C)CC(C)C3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3(C)CCC(O)CC3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)N[C@H]3CCC[C@@H]3C)c2OC(C)C)n2ccnc(N)c12.S.S.S.S.S.S.
What is the InChIKey of bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane?
The InChIKey is BGCXZEQMHBQDEC-GYHCZFHOSA-N. The full InChI is InChI=1S/C26H33ClFN5O3.3C25H31ClFN5O2.6H2S/c1-13(2)36-22-17(14(3)24-31-15(4)21-23(29)30-10-11-33(21)24)12-18(27)20(28)19(22)25(35)32-26(5)8-6-16(34)7-9-26;2*1-12(2)34-21-16(14(4)23-30-15(5)20-22(28)29-7-8-32(20)23)9-17(26)19(27)18(21)24(33)31-25(6)10-13(3)11-25;1-12(2)34-22-16(14(4)24-30-15(5)21-23(28)29-9-10-32(21)24)11-17(26)20(27)19(22)25(33)31-18-8-6-7-13(18)3;;;;;;/h10-14,16,34H,6-9H2,1-5H3,(H2,29,30)(H,32,35);2*7-9,12-14H,10-11H2,1-6H3,(H2,28,29)(H,31,33);9-14,18H,6-8H2,1-5H3,(H2,28,29)(H,31,33);6*1H2/t14-,16?,26?;2*13?,14-,25?;13-,14-,18-;;;;;;/m0000....../s1.
What are the key properties of bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane?
bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane has a molecular weight of 2186.55 g/mol, XLogP of 21.26, 24 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane is sourced from PubChem (CID 163450434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).