4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate

C80H87F4N17O11 — CID 160972498

IUPAC4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate
SMILESCC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1.CC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)C1.COC(=O)c1ccc(-c2nc(C3CCCN(C(C)=O)C3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCCNC3)cnc2N)cc1F
InChIInChI=1S/C26H28FN5O3.C19H21FN4O3.C18H19FN4O3.C17H19FN4O2/c1-16(34)32-11-5-8-19(14-32)22-13-29-25(28)24(30-22)18-9-10-20(21(27)12-18)26(35)31-23(15-33)17-6-3-2-4-7-17;1-11(25)24-7-3-4-13(10-24)16-9-22-18(21)17(23-16)12-5-6-14(15(20)8-12)19(26)27-2;1-10(24)23-6-2-3-12(9-23)15-8-21-17(20)16(22-15)11-4-5-13(18(25)26)14(19)7-11;1-24-17(23)12-5-4-10(7-13(12)18)15-16(19)21-9-14(22-15)11-3-2-6-20-8-11/h2-4,6-7,9-10,12-13,19,23,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,35);5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,21,22);4-5,7-8,12H,2-3,6,9H2,1H3,(H2,20,21)(H,25,26);4-5,7,9,11,20H,2-3,6,8H2,1H3,(H2,19,21)/t19?,23-;;;/m1.../s1
InChIKeySYLCJFKIHYYRRD-GCQOUFCCSA-N
MW1538.68 g/mol
LogP9.84
Rot. Bonds15

About 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate

4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate (PubChem CID 160972498) has the molecular formula C80H87F4N17O11 and a molecular weight of 1538.68 g/mol. Its IUPAC name is 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate.

Molecular Properties

Compound Name4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate
PubChem CID160972498
Molecular FormulaC80H87F4N17O11
Molecular Weight1538.68 g/mol
Exact Mass1537.67
IUPAC Name4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate
SMILESCC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1.CC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)C1.COC(=O)c1ccc(-c2nc(C3CCCN(C(C)=O)C3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCCNC3)cnc2N)cc1F
InChIInChI=1S/C26H28FN5O3.C19H21FN4O3.C18H19FN4O3.C17H19FN4O2/c1-16(34)32-11-5-8-19(14-32)22-13-29-25(28)24(30-22)18-9-10-20(21(27)12-18)26(35)31-23(15-33)17-6-3-2-4-7-17;1-11(25)24-7-3-4-13(10-24)16-9-22-18(21)17(23-16)12-5-6-14(15(20)8-12)19(26)27-2;1-10(24)23-6-2-3-12(9-23)15-8-21-17(20)16(22-15)11-4-5-13(18(25)26)14(19)7-11;1-24-17(23)12-5-4-10(7-13(12)18)15-16(19)21-9-14(22-15)11-3-2-6-20-8-11/h2-4,6-7,9-10,12-13,19,23,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,35);5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,21,22);4-5,7-8,12H,2-3,6,9H2,1H3,(H2,20,21)(H,25,26);4-5,7,9,11,20H,2-3,6,8H2,1H3,(H2,19,21)/t19?,23-;;;/m1.../s1
InChIKeySYLCJFKIHYYRRD-GCQOUFCCSA-N
XLogP9.84
TPSA419.39 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001538.68
LogP ≤ 59.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate with MolForge

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Related Compounds

methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118045405
methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118054642
Methyl 4-[5-amino-6-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118045590
[4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
CID 118046134
[4-[5-Amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 118049785
[(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 118049847
[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
CID 118054585
Methyl 3-[5-amino-6-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 123642044
[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
CID 134216193
methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 134504150
[4-[5-Amino-6-[3-fluoro-4-[[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
CID 139388774
1-Cyclopropyl-4-propan-2-ylbenzene;1-cyclopropyl-5-propan-2-ylpyridin-2-one;2,4-dimethyl-5-propan-2-ylpyridine;1,4-di(propan-2-yl)benzene;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;hexakis(2-methyl-5-propan-2-ylpyridine);2-methyl-5-propan-2-ylpyrimidine;5-propan-2-yl-2-propylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;(5-propan-2-yl-2-pyridinyl)methanol;1-propan-2-yl-4-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-1-(trifluoromethyl)pyridin-2-one
CID 157133778

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate?
The IUPAC name of 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate (CID 160972498) is 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate.
What is the SMILES notation for 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate?
The canonical SMILES for 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate is CC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1.CC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)C1.COC(=O)c1ccc(-c2nc(C3CCCN(C(C)=O)C3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCCNC3)cnc2N)cc1F.
What is the InChIKey of 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate?
The InChIKey is SYLCJFKIHYYRRD-GCQOUFCCSA-N. The full InChI is InChI=1S/C26H28FN5O3.C19H21FN4O3.C18H19FN4O3.C17H19FN4O2/c1-16(34)32-11-5-8-19(14-32)22-13-29-25(28)24(30-22)18-9-10-20(21(27)12-18)26(35)31-23(15-33)17-6-3-2-4-7-17;1-11(25)24-7-3-4-13(10-24)16-9-22-18(21)17(23-16)12-5-6-14(15(20)8-12)19(26)27-2;1-10(24)23-6-2-3-12(9-23)15-8-21-17(20)16(22-15)11-4-5-13(18(25)26)14(19)7-11;1-24-17(23)12-5-4-10(7-13(12)18)15-16(19)21-9-14(22-15)11-3-2-6-20-8-11/h2-4,6-7,9-10,12-13,19,23,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,35);5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,21,22);4-5,7-8,12H,2-3,6,9H2,1H3,(H2,20,21)(H,25,26);4-5,7,9,11,20H,2-3,6,8H2,1H3,(H2,19,21)/t19?,23-;;;/m1.../s1.
What are the key properties of 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate?
4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate has a molecular weight of 1538.68 g/mol, XLogP of 9.84, 15 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoic acid;4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluorobenzoate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate is sourced from PubChem (CID 160972498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).