4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide

C107H114BrF9I3N17O8 — CID 159399708

IUPAC4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Br)c1.CCC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(I)c1.CCC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F)c1cc(F)cc(I)c1.COC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CN)c4cc(F)cc(I)c4)c(F)c3)n2)CC1
InChIInChI=1S/C27H30BrFN4O2.2C27H28F3IN4O2.C26H28F2IN5O2/c1-2-4-23(17-5-3-6-19(28)13-17)33-27(35)21-12-9-18(14-22(21)29)25-26(30)31-15-24(32-25)16-7-10-20(34)11-8-16;2*1-2-3-22(16-8-17(28)12-18(31)9-16)35-27(37)19-6-4-15(11-20(19)29)25-26(32)33-13-23(34-25)14-5-7-24(36)21(30)10-14;1-36-19-5-2-14(3-6-19)23-13-32-25(31)24(33-23)15-4-7-20(21(28)10-15)26(35)34-22(12-30)16-8-17(27)11-18(29)9-16/h3,5-6,9,12-16,20,23,34H,2,4,7-8,10-11H2,1H3,(H2,30,31)(H,33,35);2*4,6,8-9,11-14,21-22,24,36H,2-3,5,7,10H2,1H3,(H2,32,33)(H,35,37);4,7-11,13-14,19,22H,2-3,5-6,12,30H2,1H3,(H2,31,32)(H,34,35)/t16?,20?,23-;14-,21-,22+,24-;14-,21-,22-,24-;14?,19?,22-/m1011/s1
InChIKeyLNEJIUWCZUZJGU-YKQNWQRTSA-N
MW2397.80 g/mol
LogP22.32
Rot. Bonds28

About 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide

4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide (PubChem CID 159399708) has the molecular formula C107H114BrF9I3N17O8 and a molecular weight of 2397.80 g/mol. Its IUPAC name is 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide
PubChem CID159399708
Molecular FormulaC107H114BrF9I3N17O8
Molecular Weight2397.80 g/mol
Exact Mass2395.52
IUPAC Name4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Br)c1.CCC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(I)c1.CCC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F)c1cc(F)cc(I)c1.COC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CN)c4cc(F)cc(I)c4)c(F)c3)n2)CC1
InChIInChI=1S/C27H30BrFN4O2.2C27H28F3IN4O2.C26H28F2IN5O2/c1-2-4-23(17-5-3-6-19(28)13-17)33-27(35)21-12-9-18(14-22(21)29)25-26(30)31-15-24(32-25)16-7-10-20(34)11-8-16;2*1-2-3-22(16-8-17(28)12-18(31)9-16)35-27(37)19-6-4-15(11-20(19)29)25-26(32)33-13-23(34-25)14-5-7-24(36)21(30)10-14;1-36-19-5-2-14(3-6-19)23-13-32-25(31)24(33-23)15-4-7-20(21(28)10-15)26(35)34-22(12-30)16-8-17(27)11-18(29)9-16/h3,5-6,9,12-16,20,23,34H,2,4,7-8,10-11H2,1H3,(H2,30,31)(H,33,35);2*4,6,8-9,11-14,21-22,24,36H,2-3,5,7,10H2,1H3,(H2,32,33)(H,35,37);4,7-11,13-14,19,22H,2-3,5-6,12,30H2,1H3,(H2,31,32)(H,34,35)/t16?,20?,23-;14-,21-,22+,24-;14-,21-,22-,24-;14?,19?,22-/m1011/s1
InChIKeyLNEJIUWCZUZJGU-YKQNWQRTSA-N
XLogP22.32
TPSA419.54 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002397.80
LogP ≤ 522.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide (CID 159399708) is 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide is CCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Br)c1.CCC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(I)c1.CCC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F)c1cc(F)cc(I)c1.COC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CN)c4cc(F)cc(I)c4)c(F)c3)n2)CC1.
What is the InChIKey of 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide?
The InChIKey is LNEJIUWCZUZJGU-YKQNWQRTSA-N. The full InChI is InChI=1S/C27H30BrFN4O2.2C27H28F3IN4O2.C26H28F2IN5O2/c1-2-4-23(17-5-3-6-19(28)13-17)33-27(35)21-12-9-18(14-22(21)29)25-26(30)31-15-24(32-25)16-7-10-20(34)11-8-16;2*1-2-3-22(16-8-17(28)12-18(31)9-16)35-27(37)19-6-4-15(11-20(19)29)25-26(32)33-13-23(34-25)14-5-7-24(36)21(30)10-14;1-36-19-5-2-14(3-6-19)23-13-32-25(31)24(33-23)15-4-7-20(21(28)10-15)26(35)34-22(12-30)16-8-17(27)11-18(29)9-16/h3,5-6,9,12-16,20,23,34H,2,4,7-8,10-11H2,1H3,(H2,30,31)(H,33,35);2*4,6,8-9,11-14,21-22,24,36H,2-3,5,7,10H2,1H3,(H2,32,33)(H,35,37);4,7-11,13-14,19,22H,2-3,5-6,12,30H2,1H3,(H2,31,32)(H,34,35)/t16?,20?,23-;14-,21-,22+,24-;14-,21-,22-,24-;14?,19?,22-/m1011/s1.
What are the key properties of 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide?
4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide has a molecular weight of 2397.80 g/mol, XLogP of 22.32, 28 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide;N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide is sourced from PubChem (CID 159399708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).