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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate

C67H70F3N17O7 — CID 158645020

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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate
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.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)OC)c(F)c3)n2)cn1.N[C@H](CO)c1ccccc1
InChIInChI=1S/C24H23FN6O2.C17H16FN5O2.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;1-3-23-9-11(7-21-23)14-8-20-16(19)15(22-14)10-4-5-12(13(18)6-10)17(24)25-2;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);4-9H,3H2,1-2H3,(H2,19,20);3-8H,2H2,1H3,(H2,18,19)(H,23,24);1-5,8,10H,6,9H2;1-2H3/t21-;;;8-;/m1..1./s1
InChIKeyIAVWJWAWGCJPGB-QBAZAGSJSA-N
MW1282.40 g/mol
LogP9.90
Rot. Bonds17

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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate

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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 158645020) has the molecular formula C67H70F3N17O7 and a molecular weight of 1282.40 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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate.

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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate
PubChem CID158645020
Molecular FormulaC67H70F3N17O7
Molecular Weight1282.40 g/mol
Exact Mass1281.56
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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate
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.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)OC)c(F)c3)n2)cn1.N[C@H](CO)c1ccccc1
InChIInChI=1S/C24H23FN6O2.C17H16FN5O2.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;1-3-23-9-11(7-21-23)14-8-20-16(19)15(22-14)10-4-5-12(13(18)6-10)17(24)25-2;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);4-9H,3H2,1-2H3,(H2,19,20);3-8H,2H2,1H3,(H2,18,19)(H,23,24);1-5,8,10H,6,9H2;1-2H3/t21-;;;8-;/m1..1./s1
InChIKeyIAVWJWAWGCJPGB-QBAZAGSJSA-N
XLogP9.90
TPSA368.04 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001282.40
LogP ≤ 59.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate with MolForge

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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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate?
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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate (CID 158645020) 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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate.
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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate?
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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate 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.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)OC)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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is IAVWJWAWGCJPGB-QBAZAGSJSA-N. The full InChI is InChI=1S/C24H23FN6O2.C17H16FN5O2.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;1-3-23-9-11(7-21-23)14-8-20-16(19)15(22-14)10-4-5-12(13(18)6-10)17(24)25-2;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);4-9H,3H2,1-2H3,(H2,19,20);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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate?
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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 1282.40 g/mol, XLogP of 9.90, 17 rotatable bonds, 8 hydrogen bond donors, and 22 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;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 158645020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).