(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate

C52H56Cl2F2N10O9 — CID 158255201

IUPAC(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)C1.COC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)C1.N[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C26H27ClFN5O4.C18H19FN4O4.C8H10ClNO/c1-37-26(36)33-9-3-5-17(13-33)21-12-30-24(29)23(31-21)16-7-8-19(20(28)11-16)25(35)32-22(14-34)15-4-2-6-18(27)10-15;1-27-18(26)23-6-2-3-11(9-23)14-8-21-16(20)15(22-14)10-4-5-12(17(24)25)13(19)7-10;9-7-3-1-2-6(4-7)8(10)5-11/h2,4,6-8,10-12,17,22,34H,3,5,9,13-14H2,1H3,(H2,29,30)(H,32,35);4-5,7-8,11H,2-3,6,9H2,1H3,(H2,20,21)(H,24,25);1-4,8,11H,5,10H2/t17?,22-;;8-/m1.1/s1
InChIKeyGHEVEXPYNAKJQS-RERKXZKESA-N
MW1073.98 g/mol
LogP7.77
Rot. Bonds11

About (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate

(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 158255201) has the molecular formula C52H56Cl2F2N10O9 and a molecular weight of 1073.98 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID158255201
Molecular FormulaC52H56Cl2F2N10O9
Molecular Weight1073.98 g/mol
Exact Mass1072.36
IUPAC Name(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)C1.COC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)C1.N[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C26H27ClFN5O4.C18H19FN4O4.C8H10ClNO/c1-37-26(36)33-9-3-5-17(13-33)21-12-30-24(29)23(31-21)16-7-8-19(20(28)11-16)25(35)32-22(14-34)15-4-2-6-18(27)10-15;1-27-18(26)23-6-2-3-11(9-23)14-8-21-16(20)15(22-14)10-4-5-12(17(24)25)13(19)7-10;9-7-3-1-2-6(4-7)8(10)5-11/h2,4,6-8,10-12,17,22,34H,3,5,9,13-14H2,1H3,(H2,29,30)(H,32,35);4-5,7-8,11H,2-3,6,9H2,1H3,(H2,20,21)(H,24,25);1-4,8,11H,5,10H2/t17?,22-;;8-/m1.1/s1
InChIKeyGHEVEXPYNAKJQS-RERKXZKESA-N
XLogP7.77
TPSA295.56 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001073.98
LogP ≤ 57.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045258
4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045351
4-[3-amino-6-(cyclohexen-1-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045467
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045612
4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045638
4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045761
methyl 4-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118045787
4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045887
4-[3-amino-6-[4-[(2-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045888
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045972
4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045981
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118046067

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate (CID 158255201) is (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate is COC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)C1.COC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)C1.N[C@H](CO)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is GHEVEXPYNAKJQS-RERKXZKESA-N. The full InChI is InChI=1S/C26H27ClFN5O4.C18H19FN4O4.C8H10ClNO/c1-37-26(36)33-9-3-5-17(13-33)21-12-30-24(29)23(31-21)16-7-8-19(20(28)11-16)25(35)32-22(14-34)15-4-2-6-18(27)10-15;1-27-18(26)23-6-2-3-11(9-23)14-8-21-16(20)15(22-14)10-4-5-12(17(24)25)13(19)7-10;9-7-3-1-2-6(4-7)8(10)5-11/h2,4,6-8,10-12,17,22,34H,3,5,9,13-14H2,1H3,(H2,29,30)(H,32,35);4-5,7-8,11H,2-3,6,9H2,1H3,(H2,20,21)(H,24,25);1-4,8,11H,5,10H2/t17?,22-;;8-/m1.1/s1.
What are the key properties of (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate?
(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 1073.98 g/mol, XLogP of 7.77, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158255201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).