4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C96H99Br2ClF6N14O10 — CID 157368178

About 4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 157368178) has the molecular formula C96H99Br2ClF6N14O10 and a molecular weight of 1918.18 g/mol. Its IUPAC name is 4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 157368178
• Molecular Formula: C96H99Br2ClF6N14O10
• Molecular Weight: 1918.18 g/mol
• Exact Mass: 1914.56
• IUPAC Name: 4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: Nc1ncc(C2CCC(CO)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc(C2CCC(F)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.Nc1ncc(C2CCC(O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc(C2CCOCC2)cc1-c1ccc2c(c1)CCNC2=O
• InChI: InChI=1S/C26H27BrF2N4O3.C26H26BrF2N3O3.C25H25ClF2N4O2.C19H21N3O2/c27-18-7-17(8-19(28)10-18)23(13-35)33-26(36)20-6-5-16(9-21(20)29)24-25(30)31-11-22(32-24)15-3-1-14(12-34)2-4-15;27-18-7-16(8-19(28)11-18)24(13-33)32-26(35)21-6-3-15(10-23(21)29)22-9-17(12-31-25(22)30)14-1-4-20(34)5-2-14;26-17-3-1-2-15(10-17)22(13-33)32-25(34)19-9-6-16(11-20(19)28)23-24(29)30-12-21(31-23)14-4-7-18(27)8-5-14;20-18-17(10-15(11-22-18)12-4-7-24-8-5-12)13-1-2-16-14(9-13)3-6-21-19(16)23/h5-11,14-15,23,34-35H,1-4,12-13H2,(H2,30,31)(H,33,36);3,6-12,14,20,24,33-34H,1-2,4-5,13H2,(H2,30,31)(H,32,35);1-3,6,9-12,14,18,22,33H,4-5,7-8,13H2,(H2,29,30)(H,32,34);1-2,9-12H,3-8H2,(H2,20,22)(H,21,23)/t14?,15?,23-;14?,20?,24-;14?,18?,22-;/m111./s1
• InChIKey: BJKZUDBELXDRPB-HNVTZWKTSA-N
• XLogP: 16.84
• TPSA: 408.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1918.18
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 157368178) is 4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1ncc(C2CCC(CO)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc(C2CCC(F)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.Nc1ncc(C2CCC(O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc(C2CCOCC2)cc1-c1ccc2c(c1)CCNC2=O.

What is the InChIKey of 4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is BJKZUDBELXDRPB-HNVTZWKTSA-N. The full InChI is InChI=1S/C26H27BrF2N4O3.C26H26BrF2N3O3.C25H25ClF2N4O2.C19H21N3O2/c27-18-7-17(8-19(28)10-18)23(13-35)33-26(36)20-6-5-16(9-21(20)29)24-25(30)31-11-22(32-24)15-3-1-14(12-34)2-4-15;27-18-7-16(8-19(28)11-18)24(13-33)32-26(35)21-6-3-15(10-23(21)29)22-9-17(12-31-25(22)30)14-1-4-20(34)5-2-14;26-17-3-1-2-15(10-17)22(13-33)32-25(34)19-9-6-16(11-20(19)28)23-24(29)30-12-21(31-23)14-4-7-18(27)8-5-14;20-18-17(10-15(11-22-18)12-4-7-24-8-5-12)13-1-2-16-14(9-13)3-6-21-19(16)23/h5-11,14-15,23,34-35H,1-4,12-13H2,(H2,30,31)(H,33,36);3,6-12,14,20,24,33-34H,1-2,4-5,13H2,(H2,30,31)(H,32,35);1-3,6,9-12,14,18,22,33H,4-5,7-8,13H2,(H2,29,30)(H,32,34);1-2,9-12H,3-8H2,(H2,20,22)(H,21,23)/t14?,15?,23-;14?,20?,24-;14?,18?,22-;/m111./s1.

What are the key properties of 4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 1918.18 g/mol, XLogP of 16.84, 21 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 157368178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).