benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine

C99H112F4N18O6S — CID 159190254

About benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine

benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159190254) has the molecular formula C99H112F4N18O6S and a molecular weight of 1758.16 g/mol. Its IUPAC name is benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 159190254
• Molecular Formula: C99H112F4N18O6S
• Molecular Weight: 1758.16 g/mol
• Exact Mass: 1756.87
• IUPAC Name: benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](Cc5cnccn5)C4)n3)c3cc(F)cnc32)cc1.Fc1cnc2[nH]cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](Cc5cnccn5)C4)n3)c2c1.N[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1.N[C@H]1CCC[C@@H](Cc2cnccn2)C1.O=C(C[C@H]1CCC[C@@H](Cc2cnccn2)C1)OCc1ccccc1
• InChI: InChI=1S/C30H28F2N6O2S.C23H22F2N6.C20H24N2O2.C15H21NO2.C11H17N3/c1-19-5-7-24(8-6-19)41(39,40)38-18-26(25-14-22(31)15-36-30(25)38)29-35-17-27(32)28(37-29)13-21-4-2-3-20(11-21)12-23-16-33-9-10-34-23;24-16-9-18-19(12-29-22(18)28-10-16)23-30-13-20(25)21(31-23)8-15-3-1-2-14(6-15)7-17-11-26-4-5-27-17;23-20(24-15-16-5-2-1-3-6-16)13-18-8-4-7-17(11-18)12-19-14-21-9-10-22-19;16-14-8-4-7-13(9-14)10-15(17)18-11-12-5-2-1-3-6-12;12-10-3-1-2-9(6-10)7-11-8-13-4-5-14-11/h5-10,14-18,20-21H,2-4,11-13H2,1H3;4-5,9-15H,1-3,6-8H2,(H,28,29);1-3,5-6,9-10,14,17-18H,4,7-8,11-13,15H2;1-3,5-6,13-14H,4,7-11,16H2;4-5,8-10H,1-3,6-7,12H2/t20-,21+;14-,15+;17-,18+;13-,14+;9-,10+/m11101/s1
• InChIKey: KNZMNBYVQWFFRT-WBNNHURNSA-N
• XLogP: 18.51
• TPSA: 339.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.16
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 159190254) is benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](Cc5cnccn5)C4)n3)c3cc(F)cnc32)cc1.Fc1cnc2[nH]cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](Cc5cnccn5)C4)n3)c2c1.N[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1.N[C@H]1CCC[C@@H](Cc2cnccn2)C1.O=C(C[C@H]1CCC[C@@H](Cc2cnccn2)C1)OCc1ccccc1.

What is the InChIKey of benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is KNZMNBYVQWFFRT-WBNNHURNSA-N. The full InChI is InChI=1S/C30H28F2N6O2S.C23H22F2N6.C20H24N2O2.C15H21NO2.C11H17N3/c1-19-5-7-24(8-6-19)41(39,40)38-18-26(25-14-22(31)15-36-30(25)38)29-35-17-27(32)28(37-29)13-21-4-2-3-20(11-21)12-23-16-33-9-10-34-23;24-16-9-18-19(12-29-22(18)28-10-16)23-30-13-20(25)21(31-23)8-15-3-1-2-14(6-15)7-17-11-26-4-5-27-17;23-20(24-15-16-5-2-1-3-6-16)13-18-8-4-7-17(11-18)12-19-14-21-9-10-22-19;16-14-8-4-7-13(9-14)10-15(17)18-11-12-5-2-1-3-6-12;12-10-3-1-2-9(6-10)7-11-8-13-4-5-14-11/h5-10,14-18,20-21H,2-4,11-13H2,1H3;4-5,9-15H,1-3,6-8H2,(H,28,29);1-3,5-6,9-10,14,17-18H,4,7-8,11-13,15H2;1-3,5-6,13-14H,4,7-11,16H2;4-5,8-10H,1-3,6-7,12H2/t20-,21+;14-,15+;17-,18+;13-,14+;9-,10+/m11101/s1.

What are the key properties of benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine?

benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1758.16 g/mol, XLogP of 18.51, 24 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159190254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).