4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate

C80H92F8N12O12 — CID 158188688

IUPAC4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F.Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/3C21H25F2N3O3.C17H17F2N3O3/c3*1-21(2,3)29-20(28)13-6-4-12(9-14(13)22)18-19(24)25-10-16(26-18)11-5-7-17(27)15(23)8-11;18-11-6-9(1-3-10(11)17(24)25)15-16(20)21-7-13(22-15)8-2-4-14(23)12(19)5-8/h3*4,6,9-11,15,17,27H,5,7-8H2,1-3H3,(H2,24,25);1,3,6-8,12,14,23H,2,4-5H2,(H2,20,21)(H,24,25)/t3*11-,15-,17-;8-,12-,14-/m1000/s1
InChIKeyFZLWKEXCTYPDCP-ZGXNZUAFSA-N
MW1565.67 g/mol
LogP13.89
Rot. Bonds12

About 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate

4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 158188688) has the molecular formula C80H92F8N12O12 and a molecular weight of 1565.67 g/mol. Its IUPAC name is 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Name4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
PubChem CID158188688
Molecular FormulaC80H92F8N12O12
Molecular Weight1565.67 g/mol
Exact Mass1564.68
IUPAC Name4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F.Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/3C21H25F2N3O3.C17H17F2N3O3/c3*1-21(2,3)29-20(28)13-6-4-12(9-14(13)22)18-19(24)25-10-16(26-18)11-5-7-17(27)15(23)8-11;18-11-6-9(1-3-10(11)17(24)25)15-16(20)21-7-13(22-15)8-2-4-14(23)12(19)5-8/h3*4,6,9-11,15,17,27H,5,7-8H2,1-3H3,(H2,24,25);1,3,6-8,12,14,23H,2,4-5H2,(H2,20,21)(H,24,25)/t3*11-,15-,17-;8-,12-,14-/m1000/s1
InChIKeyFZLWKEXCTYPDCP-ZGXNZUAFSA-N
XLogP13.89
TPSA404.32 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001565.67
LogP ≤ 513.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[3-amino-6-[(1R,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid
CID 118045225
Tert-butyl 4-(6-(4-(benzoyloxy)-3,3-difluorocyclohexyl)-3-(bis(tert-butoxycarbonyl)amino)pyrazin-2-yl)-2-fluorobenzoate
CID 118045245
tert-butyl 4-(3-amino-6-((1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl)pyrazin-2-yl)-2-fluorobenzoate
CID 118045246
Tert-butyl 4-(3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl)-2-fluorobenzoate
CID 118045335
tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate
CID 118045367
4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid
CID 118045377
tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-3-tert-butyl-2-fluorobenzoate
CID 118045430
4-[3-amino-6-[(4R)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid
CID 118045508
(+/-)-tert-butyl 4-(3-amino-6-((1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl)pyrazin-2-yl)-2-fluorobenzoate
CID 118045514
4-[3-Amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoic acid
CID 118045541
(+/-)-tert-butyl 4-(3-amino-6-((1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl)pyrazin-2-yl)-2-fluorobenzoate
CID 118045554
4-[3-amino-6-[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid
CID 118045614

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate (CID 158188688) is 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@@H](F)C3)cnc2N)cc1F.Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is FZLWKEXCTYPDCP-ZGXNZUAFSA-N. The full InChI is InChI=1S/3C21H25F2N3O3.C17H17F2N3O3/c3*1-21(2,3)29-20(28)13-6-4-12(9-14(13)22)18-19(24)25-10-16(26-18)11-5-7-17(27)15(23)8-11;18-11-6-9(1-3-10(11)17(24)25)15-16(20)21-7-13(22-15)8-2-4-14(23)12(19)5-8/h3*4,6,9-11,15,17,27H,5,7-8H2,1-3H3,(H2,24,25);1,3,6-8,12,14,23H,2,4-5H2,(H2,20,21)(H,24,25)/t3*11-,15-,17-;8-,12-,14-/m1000/s1.
What are the key properties of 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 1565.67 g/mol, XLogP of 13.89, 12 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;bis(tert-butyl 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate);tert-butyl 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 158188688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).