4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C99H93Br2Cl2F10N17O14 — CID 160898447

About 4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 160898447) has the molecular formula C99H93Br2Cl2F10N17O14 and a molecular weight of 2165.63 g/mol. Its IUPAC name is 4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
• PubChem CID: 160898447
• Molecular Formula: C99H93Br2Cl2F10N17O14
• Molecular Weight: 2165.63 g/mol
• Exact Mass: 2161.47
• IUPAC Name: 4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
• SMILES: Nc1ncc(C(=O)N2CC(O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc(C(=O)N2CCC(O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc([C@@H]2CCC(F)(F)[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.Nc1ncc([C@@H]2CCC(F)(F)[C@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
• InChI: InChI=1S/C26H25BrF2N4O4.2C25H24ClF3N4O3.C23H20BrF2N5O4/c27-17-7-15(8-18(28)11-17)23(13-34)32-25(36)20-2-1-14(10-22(20)29)21-9-16(12-31-24(21)30)26(37)33-5-3-19(35)4-6-33;2*26-16-3-1-2-13(8-16)20(12-34)33-24(36)17-5-4-15(9-18(17)27)22-23(30)31-11-19(32-22)14-6-7-25(28,29)21(35)10-14;24-13-3-12(4-14(25)6-13)19(10-32)30-22(34)16-2-1-11(5-17(16)26)20-21(27)28-7-18(29-20)23(35)31-8-15(33)9-31/h1-2,7-12,19,23,34-35H,3-6,13H2,(H2,30,31)(H,32,36);2*1-5,8-9,11,14,20-21,34-35H,6-7,10,12H2,(H2,30,31)(H,33,36);1-7,15,19,32-33H,8-10H2,(H2,27,28)(H,30,34)/t23-;14-,20-,21+;14-,20-,21-;19-/m1111/s1
• InChIKey: SPELVHBFWYOWPB-HALWCQRESA-N
• XLogP: 13.97
• TPSA: 513.17 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2165.63
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?

The IUPAC name of 4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 160898447) is 4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

What is the SMILES notation for 4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?

The canonical SMILES for 4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C(=O)N2CC(O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc(C(=O)N2CCC(O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc([C@@H]2CCC(F)(F)[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.Nc1ncc([C@@H]2CCC(F)(F)[C@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.

What is the InChIKey of 4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?

The InChIKey is SPELVHBFWYOWPB-HALWCQRESA-N. The full InChI is InChI=1S/C26H25BrF2N4O4.2C25H24ClF3N4O3.C23H20BrF2N5O4/c27-17-7-15(8-18(28)11-17)23(13-34)32-25(36)20-2-1-14(10-22(20)29)21-9-16(12-31-24(21)30)26(37)33-5-3-19(35)4-6-33;2*26-16-3-1-2-13(8-16)20(12-34)33-24(36)17-5-4-15(9-18(17)27)22-23(30)31-11-19(32-22)14-6-7-25(28,29)21(35)10-14;24-13-3-12(4-14(25)6-13)19(10-32)30-22(34)16-2-1-11(5-17(16)26)20-21(27)28-7-18(29-20)23(35)31-8-15(33)9-31/h1-2,7-12,19,23,34-35H,3-6,13H2,(H2,30,31)(H,32,36);2*1-5,8-9,11,14,20-21,34-35H,6-7,10,12H2,(H2,30,31)(H,33,36);1-7,15,19,32-33H,8-10H2,(H2,27,28)(H,30,34)/t23-;14-,20-,21+;14-,20-,21-;19-/m1111/s1.

What are the key properties of 4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?

4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 2165.63 g/mol, XLogP of 13.97, 24 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 160898447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).