tert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine

C72H78ClN11O11S2 — CID 159028743

IUPACtert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine
SMILESCC(CC(=O)OC(C)(C)C)c1cccc(C(Cl)=NO)c1.CC(N)c1cccc(-c2cc(-c3c[nH]c4ncc(-c5ccc(S(=O)(=O)C(C)C)cc5)nc34)on2)c1.CC(NC(=O)OC(C)(C)C)c1cccc(-c2cc(-c3c[nH]c4ncc(-c5ccc(S(=O)(=O)C(C)C)cc5)nc34)on2)c1
InChIInChI=1S/C31H33N5O5S.C26H25N5O3S.C15H20ClNO3/c1-18(2)42(38,39)23-12-10-20(11-13-23)26-17-33-29-28(35-26)24(16-32-29)27-15-25(36-41-27)22-9-7-8-21(14-22)19(3)34-30(37)40-31(4,5)6;1-15(2)35(32,33)20-9-7-17(8-10-20)23-14-29-26-25(30-23)21(13-28-26)24-12-22(31-34-24)19-6-4-5-18(11-19)16(3)27;1-10(8-13(18)20-15(2,3)4)11-6-5-7-12(9-11)14(16)17-19/h7-19H,1-6H3,(H,32,33)(H,34,37);4-16H,27H2,1-3H3,(H,28,29);5-7,9-10,19H,8H2,1-4H3
InChIKeyJUPJASCVRLIVCI-UHFFFAOYSA-N
MW1373.07 g/mol
LogP15.76
Rot. Bonds17

About tert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine

tert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine (PubChem CID 159028743) has the molecular formula C72H78ClN11O11S2 and a molecular weight of 1373.07 g/mol. Its IUPAC name is tert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine.

Molecular Properties

Compound Nametert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine
PubChem CID159028743
Molecular FormulaC72H78ClN11O11S2
Molecular Weight1373.07 g/mol
Exact Mass1371.50
IUPAC Nametert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine
SMILESCC(CC(=O)OC(C)(C)C)c1cccc(C(Cl)=NO)c1.CC(N)c1cccc(-c2cc(-c3c[nH]c4ncc(-c5ccc(S(=O)(=O)C(C)C)cc5)nc34)on2)c1.CC(NC(=O)OC(C)(C)C)c1cccc(-c2cc(-c3c[nH]c4ncc(-c5ccc(S(=O)(=O)C(C)C)cc5)nc34)on2)c1
InChIInChI=1S/C31H33N5O5S.C26H25N5O3S.C15H20ClNO3/c1-18(2)42(38,39)23-12-10-20(11-13-23)26-17-33-29-28(35-26)24(16-32-29)27-15-25(36-41-27)22-9-7-8-21(14-22)19(3)34-30(37)40-31(4,5)6;1-15(2)35(32,33)20-9-7-17(8-10-20)23-14-29-26-25(30-23)21(13-28-26)24-12-22(31-34-24)19-6-4-5-18(11-19)16(3)27;1-10(8-13(18)20-15(2,3)4)11-6-5-7-12(9-11)14(16)17-19/h7-19H,1-6H3,(H,32,33)(H,34,37);4-16H,27H2,1-3H3,(H,28,29);5-7,9-10,19H,8H2,1-4H3
InChIKeyJUPJASCVRLIVCI-UHFFFAOYSA-N
XLogP15.76
TPSA326.72 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.07
LogP ≤ 515.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-Isopropylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-isoxazole
CID 136147411
1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine
CID 136172819
tert-Butyl N-[1-[3-[5-[2-(4-isopropylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoxazol-3-yl]phenyl]ethyl]carbamate
CID 136340567
1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethylcarbamic acid
CID 136385766
2-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethylcarbamic acid
CID 136468182
2-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine
CID 136468183
N-[(2-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[3-hydroxy-1-(3-methylphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen;N-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 157071589
N-(1,2-benzoxazol-3-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[1-(hydroxymethyl)cyclopentyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen;N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 158510813
7-ethynyl-5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazine;5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole
CID 158792312
[4-(dimethylamino)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[3-hydroxy-1-(3-methylphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen;N-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 160572017
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-1,4-diazepane-1-carboxylate;N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 160811563
7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine
CID 160910666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine?
The IUPAC name of tert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine (CID 159028743) is tert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine.
What is the SMILES notation for tert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine?
The canonical SMILES for tert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine is CC(CC(=O)OC(C)(C)C)c1cccc(C(Cl)=NO)c1.CC(N)c1cccc(-c2cc(-c3c[nH]c4ncc(-c5ccc(S(=O)(=O)C(C)C)cc5)nc34)on2)c1.CC(NC(=O)OC(C)(C)C)c1cccc(-c2cc(-c3c[nH]c4ncc(-c5ccc(S(=O)(=O)C(C)C)cc5)nc34)on2)c1.
What is the InChIKey of tert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine?
The InChIKey is JUPJASCVRLIVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5S.C26H25N5O3S.C15H20ClNO3/c1-18(2)42(38,39)23-12-10-20(11-13-23)26-17-33-29-28(35-26)24(16-32-29)27-15-25(36-41-27)22-9-7-8-21(14-22)19(3)34-30(37)40-31(4,5)6;1-15(2)35(32,33)20-9-7-17(8-10-20)23-14-29-26-25(30-23)21(13-28-26)24-12-22(31-34-24)19-6-4-5-18(11-19)16(3)27;1-10(8-13(18)20-15(2,3)4)11-6-5-7-12(9-11)14(16)17-19/h7-19H,1-6H3,(H,32,33)(H,34,37);4-16H,27H2,1-3H3,(H,28,29);5-7,9-10,19H,8H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine?
tert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine has a molecular weight of 1373.07 g/mol, XLogP of 15.76, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(C-chloro-N-hydroxycarbonimidoyl)phenyl]butanoate;tert-butyl N-[1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethyl]carbamate;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine is sourced from PubChem (CID 159028743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).