4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate

C80H87F4N17O14 — CID 158910503

IUPAC4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate
SMILESCOC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1.COC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)C1.COC(=O)c1ccc(-c2nc(C3CCCN(C(=O)OC)C3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCCNC3)cnc2N)cc1F
InChIInChI=1S/C26H28FN5O4.C19H21FN4O4.C18H19FN4O4.C17H19FN4O2/c1-36-26(35)32-11-5-8-18(14-32)21-13-29-24(28)23(30-21)17-9-10-19(20(27)12-17)25(34)31-22(15-33)16-6-3-2-4-7-16;1-27-18(25)13-6-5-11(8-14(13)20)16-17(21)22-9-15(23-16)12-4-3-7-24(10-12)19(26)28-2;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;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/h2-4,6-7,9-10,12-13,18,22,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,34);5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,21,22);4-5,7-8,11H,2-3,6,9H2,1H3,(H2,20,21)(H,24,25);4-5,7,9,11,20H,2-3,6,8H2,1H3,(H2,19,21)/t18?,22-;;;/m1.../s1
InChIKeyJGOVSPBCGZXNPX-AOZLHTATSA-N
MW1586.67 g/mol
LogP10.50
Rot. Bonds15

About 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate

4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate (PubChem CID 158910503) has the molecular formula C80H87F4N17O14 and a molecular weight of 1586.67 g/mol. Its IUPAC name is 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate.

Molecular Properties

Compound Name4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate
PubChem CID158910503
Molecular FormulaC80H87F4N17O14
Molecular Weight1586.67 g/mol
Exact Mass1585.66
IUPAC Name4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate
SMILESCOC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1.COC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)C1.COC(=O)c1ccc(-c2nc(C3CCCN(C(=O)OC)C3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCCNC3)cnc2N)cc1F
InChIInChI=1S/C26H28FN5O4.C19H21FN4O4.C18H19FN4O4.C17H19FN4O2/c1-36-26(35)32-11-5-8-18(14-32)21-13-29-24(28)23(30-21)17-9-10-19(20(27)12-17)25(34)31-22(15-33)16-6-3-2-4-7-16;1-27-18(25)13-6-5-11(8-14(13)20)16-17(21)22-9-15(23-16)12-4-3-7-24(10-12)19(26)28-2;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;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/h2-4,6-7,9-10,12-13,18,22,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,34);5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,21,22);4-5,7-8,11H,2-3,6,9H2,1H3,(H2,20,21)(H,24,25);4-5,7,9,11,20H,2-3,6,8H2,1H3,(H2,19,21)/t18?,22-;;;/m1.../s1
InChIKeyJGOVSPBCGZXNPX-AOZLHTATSA-N
XLogP10.50
TPSA447.08 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001586.67
LogP ≤ 510.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate with MolForge

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Launch Full Analysis

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-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate?
The IUPAC name of 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate (CID 158910503) is 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate.
What is the SMILES notation for 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate?
The canonical SMILES for 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate is COC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1.COC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)C1.COC(=O)c1ccc(-c2nc(C3CCCN(C(=O)OC)C3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCCNC3)cnc2N)cc1F.
What is the InChIKey of 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate?
The InChIKey is JGOVSPBCGZXNPX-AOZLHTATSA-N. The full InChI is InChI=1S/C26H28FN5O4.C19H21FN4O4.C18H19FN4O4.C17H19FN4O2/c1-36-26(35)32-11-5-8-18(14-32)21-13-29-24(28)23(30-21)17-9-10-19(20(27)12-17)25(34)31-22(15-33)16-6-3-2-4-7-16;1-27-18(25)13-6-5-11(8-14(13)20)16-17(21)22-9-15(23-16)12-4-3-7-24(10-12)19(26)28-2;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;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/h2-4,6-7,9-10,12-13,18,22,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,34);5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,21,22);4-5,7-8,11H,2-3,6,9H2,1H3,(H2,20,21)(H,24,25);4-5,7,9,11,20H,2-3,6,8H2,1H3,(H2,19,21)/t18?,22-;;;/m1.../s1.
What are the key properties of 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate?
4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate has a molecular weight of 1586.67 g/mol, XLogP of 10.50, 15 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-(3-amino-6-piperidin-3-ylpyrazin-2-yl)-2-fluorobenzoate is sourced from PubChem (CID 158910503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).