4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane

C50H54F2N12O5 — CID 158933489

IUPAC4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane
SMILESCC.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)cn1.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)cn1.N[C@H](CO)c1ccccc1
InChIInChI=1S/C24H23FN6O2.C16H14FN5O2.C8H11NO.C2H6/c1-2-31-13-17(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;1-2-22-8-10(6-20-22)13-7-19-15(18)14(21-13)9-3-4-11(16(23)24)12(17)5-9;9-8(6-10)7-4-2-1-3-5-7;1-2/h3-13,21,32H,2,14H2,1H3,(H2,26,27)(H,30,33);3-8H,2H2,1H3,(H2,18,19)(H,23,24);1-5,8,10H,6,9H2;1-2H3/t21-;;8-;/m1.1./s1
InChIKeyJJIYZPDPENECKV-VPEOALTBSA-N
MW941.06 g/mol
LogP7.36
Rot. Bonds13

About 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane

4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane (PubChem CID 158933489) has the molecular formula C50H54F2N12O5 and a molecular weight of 941.06 g/mol. Its IUPAC name is 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane.

Molecular Properties

Compound Name4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane
PubChem CID158933489
Molecular FormulaC50H54F2N12O5
Molecular Weight941.06 g/mol
Exact Mass940.43
IUPAC Name4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane
SMILESCC.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)cn1.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)cn1.N[C@H](CO)c1ccccc1
InChIInChI=1S/C24H23FN6O2.C16H14FN5O2.C8H11NO.C2H6/c1-2-31-13-17(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;1-2-22-8-10(6-20-22)13-7-19-15(18)14(21-13)9-3-4-11(16(23)24)12(17)5-9;9-8(6-10)7-4-2-1-3-5-7;1-2/h3-13,21,32H,2,14H2,1H3,(H2,26,27)(H,30,33);3-8H,2H2,1H3,(H2,18,19)(H,23,24);1-5,8,10H,6,9H2;1-2H3/t21-;;8-;/m1.1./s1
InChIKeyJJIYZPDPENECKV-VPEOALTBSA-N
XLogP7.36
TPSA272.12 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500941.06
LogP ≤ 57.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane with MolForge

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Related Compounds

4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 118045672
4-[3-amino-6-(5-methyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045871
4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045399
4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 141444513
4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046570
4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045817
4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide
CID 118045525
methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 123447317
4-[2-amino-5-(1,2-oxazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045535
2-(1-ethylpyrazol-4-yl)-N-(1-phenylpropyl)quinoline-4-carboxamide
CID 19518623
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-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylbenzamide
CID 118046014

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane?
The IUPAC name of 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane (CID 158933489) is 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane.
What is the SMILES notation for 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane?
The canonical SMILES for 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane is CC.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)cn1.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)cn1.N[C@H](CO)c1ccccc1.
What is the InChIKey of 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane?
The InChIKey is JJIYZPDPENECKV-VPEOALTBSA-N. The full InChI is InChI=1S/C24H23FN6O2.C16H14FN5O2.C8H11NO.C2H6/c1-2-31-13-17(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;1-2-22-8-10(6-20-22)13-7-19-15(18)14(21-13)9-3-4-11(16(23)24)12(17)5-9;9-8(6-10)7-4-2-1-3-5-7;1-2/h3-13,21,32H,2,14H2,1H3,(H2,26,27)(H,30,33);3-8H,2H2,1H3,(H2,18,19)(H,23,24);1-5,8,10H,6,9H2;1-2H3/t21-;;8-;/m1.1./s1.
What are the key properties of 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane?
4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane has a molecular weight of 941.06 g/mol, XLogP of 7.36, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane is sourced from PubChem (CID 158933489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).