bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane

C100H127Cl4F4N17O12S4 — CID 163621818

About bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane

bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane (PubChem CID 163621818) has the molecular formula C100H127Cl4F4N17O12S4 and a molecular weight of 2105.29 g/mol. Its IUPAC name is bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane.

Molecular Properties

• Compound Name: bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane
• PubChem CID: 163621818
• Molecular Formula: C100H127Cl4F4N17O12S4
• Molecular Weight: 2105.29 g/mol
• Exact Mass: 2101.74
• IUPAC Name: bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane
• SMILES: Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)CC3CC(O)C3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)CC3CC(O)C3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)CC3CCC(O)CC3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)N3CCC4(CC3)COC4)c2OC(C)C)n2ccnc(N)c12.S.S.S.S
• InChI: InChI=1S/C26H31ClFN5O3.C26H32ClFN4O3.2C24H28ClFN4O3.4H2S/c1-14(2)36-22-17(15(3)24-31-16(4)21-23(29)30-7-10-33(21)24)11-18(27)20(28)19(22)25(34)32-8-5-26(6-9-32)12-35-13-26;1-13(2)35-24-18(14(3)26-31-15(4)23-25(29)30-9-10-32(23)26)12-19(27)22(28)21(24)20(34)11-16-5-7-17(33)8-6-16;2*1-11(2)33-22-16(12(3)24-29-13(4)21-23(27)28-5-6-30(21)24)10-17(25)20(26)19(22)18(32)9-14-7-15(31)8-14;;;;/h7,10-11,14-15H,5-6,8-9,12-13H2,1-4H3,(H2,29,30);9-10,12-14,16-17,33H,5-8,11H2,1-4H3,(H2,29,30);2*5-6,10-12,14-15,31H,7-9H2,1-4H3,(H2,27,28);4*1H2/t15-;14-,16?,17?;2*12-,14?,15?;;;;/m0000..../s1
• InChIKey: HOTBQPYUYOWNMF-NLJXYGKKSA-N
• XLogP: 19.92
• TPSA: 403.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2105.29
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane?

The IUPAC name of bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane (CID 163621818) is bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane.

What is the SMILES notation for bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane?

The canonical SMILES for bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)CC3CC(O)C3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)CC3CC(O)C3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)CC3CCC(O)CC3)c2OC(C)C)n2ccnc(N)c12.Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)N3CCC4(CC3)COC4)c2OC(C)C)n2ccnc(N)c12.S.S.S.S.

What is the InChIKey of bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane?

The InChIKey is HOTBQPYUYOWNMF-NLJXYGKKSA-N. The full InChI is InChI=1S/C26H31ClFN5O3.C26H32ClFN4O3.2C24H28ClFN4O3.4H2S/c1-14(2)36-22-17(15(3)24-31-16(4)21-23(29)30-7-10-33(21)24)11-18(27)20(28)19(22)25(34)32-8-5-26(6-9-32)12-35-13-26;1-13(2)35-24-18(14(3)26-31-15(4)23-25(29)30-9-10-32(23)26)12-19(27)22(28)21(24)20(34)11-16-5-7-17(33)8-6-16;2*1-11(2)33-22-16(12(3)24-29-13(4)21-23(27)28-5-6-30(21)24)10-17(25)20(26)19(22)18(32)9-14-7-15(31)8-14;;;;/h7,10-11,14-15H,5-6,8-9,12-13H2,1-4H3,(H2,29,30);9-10,12-14,16-17,33H,5-8,11H2,1-4H3,(H2,29,30);2*5-6,10-12,14-15,31H,7-9H2,1-4H3,(H2,27,28);4*1H2/t15-;14-,16?,17?;2*12-,14?,15?;;;;/m0000..../s1.

What are the key properties of bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane?

bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane has a molecular weight of 2105.29 g/mol, XLogP of 19.92, 26 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(3-hydroxycyclobutyl)ethanone);1-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-(4-hydroxycyclohexyl)ethanone;[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;sulfane is sourced from PubChem (CID 163621818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).