4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate

C102H106ClF4N21O13 — CID 159532077

IUPAC4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)cn1.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)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1
InChIInChI=1S/C26H27ClFN5O4.C26H28FN5O4.C26H28FN5O3.C24H23FN6O2/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;1-36-26(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;1-16(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;1-2-31-13-17(11-28-31)20-12-27-23(26)22(29-20)16-8-9-18(19(25)10-16)24(33)30-21(14-32)15-6-4-3-5-7-15/h2,4,6-8,10-12,17,22,34H,3,5,9,13-14H2,1H3,(H2,29,30)(H,32,35);2-4,6-7,9-10,12-13,18,22,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,34);2-4,6-7,9-10,12-13,19,23,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,35);3-13,21,32H,2,14H2,1H3,(H2,26,27)(H,30,33)/t17?,22-;18?,22-;19?,23-;21-/m1111/s1
InChIKeyMDCXUKLIEXREJN-LYIUZKPMSA-N
MW1945.55 g/mol
LogP13.47
Rot. Bonds25

About 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate

4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 159532077) has the molecular formula C102H106ClF4N21O13 and a molecular weight of 1945.55 g/mol. Its IUPAC name is 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID159532077
Molecular FormulaC102H106ClF4N21O13
Molecular Weight1945.55 g/mol
Exact Mass1943.79
IUPAC Name4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)cn1.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)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1
InChIInChI=1S/C26H27ClFN5O4.C26H28FN5O4.C26H28FN5O3.C24H23FN6O2/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;1-36-26(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;1-16(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;1-2-31-13-17(11-28-31)20-12-27-23(26)22(29-20)16-8-9-18(19(25)10-16)24(33)30-21(14-32)15-6-4-3-5-7-15/h2,4,6-8,10-12,17,22,34H,3,5,9,13-14H2,1H3,(H2,29,30)(H,32,35);2-4,6-7,9-10,12-13,18,22,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,34);2-4,6-7,9-10,12-13,19,23,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,35);3-13,21,32H,2,14H2,1H3,(H2,26,27)(H,30,33)/t17?,22-;18?,22-;19?,23-;21-/m1111/s1
InChIKeyMDCXUKLIEXREJN-LYIUZKPMSA-N
XLogP13.47
TPSA501.73 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001945.55
LogP ≤ 513.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045726
4-[2-amino-5-(1-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045730
methyl 4-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118045787
4-[2-amino-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045806
(S)-4-(3-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)pyrazin-2-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-2-fluorobenzamide
CID 118045815
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118046078
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118046938
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide
CID 118054696
4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide
CID 118056065
methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118045997
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide
CID 118045192
4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-N-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045727

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate (CID 159532077) is 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate is CC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)cn1.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)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1.
What is the InChIKey of 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is MDCXUKLIEXREJN-LYIUZKPMSA-N. The full InChI is InChI=1S/C26H27ClFN5O4.C26H28FN5O4.C26H28FN5O3.C24H23FN6O2/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;1-36-26(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;1-16(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;1-2-31-13-17(11-28-31)20-12-27-23(26)22(29-20)16-8-9-18(19(25)10-16)24(33)30-21(14-32)15-6-4-3-5-7-15/h2,4,6-8,10-12,17,22,34H,3,5,9,13-14H2,1H3,(H2,29,30)(H,32,35);2-4,6-7,9-10,12-13,18,22,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,34);2-4,6-7,9-10,12-13,19,23,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,35);3-13,21,32H,2,14H2,1H3,(H2,26,27)(H,30,33)/t17?,22-;18?,22-;19?,23-;21-/m1111/s1.
What are the key properties of 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 1945.55 g/mol, XLogP of 13.47, 25 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159532077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).