tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine

C71H83Cl6F3N18O10S — CID 158156580

IUPACtert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine
SMILESCC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.C[C@@H](Oc1nc(-c2cn[nH]c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1nc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H29Cl2FN6O3.C20H21Cl2FN6O.C15H12Cl2FN5O.C11H21NO5S/c1-14(20-17(26)5-6-18(28)21(20)27)36-23-22(29)30-12-19(32-23)15-11-31-34(13-15)16-7-9-33(10-8-16)24(35)37-25(2,3)4;1-11(17-14(21)2-3-15(23)18(17)22)30-20-19(24)26-9-16(28-20)12-8-27-29(10-12)13-4-6-25-7-5-13;1-7(12-9(16)2-3-10(18)13(12)17)24-15-14(19)20-6-11(23-15)8-4-21-22-5-8;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h5-6,11-14,16H,7-10H2,1-4H3,(H2,29,30);2-3,8-11,13,25H,4-7H2,1H3,(H2,24,26);2-7H,1H3,(H2,19,20)(H,21,22);9H,5-8H2,1-4H3/t14-;11-;7-;/m111./s1
InChIKeyFVTLSAYFASZFAF-OPLHULLRSA-N
MW1650.34 g/mol
LogP15.91
Rot. Bonds16

About tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine

tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine (PubChem CID 158156580) has the molecular formula C71H83Cl6F3N18O10S and a molecular weight of 1650.34 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine
PubChem CID158156580
Molecular FormulaC71H83Cl6F3N18O10S
Molecular Weight1650.34 g/mol
Exact Mass1646.43
IUPAC Nametert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine
SMILESCC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.C[C@@H](Oc1nc(-c2cn[nH]c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1nc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H29Cl2FN6O3.C20H21Cl2FN6O.C15H12Cl2FN5O.C11H21NO5S/c1-14(20-17(26)5-6-18(28)21(20)27)36-23-22(29)30-12-19(32-23)15-11-31-34(13-15)16-7-9-33(10-8-16)24(35)37-25(2,3)4;1-11(17-14(21)2-3-15(23)18(17)22)30-20-19(24)26-9-16(28-20)12-8-27-29(10-12)13-4-6-25-7-5-13;1-7(12-9(16)2-3-10(18)13(12)17)24-15-14(19)20-6-11(23-15)8-4-21-22-5-8;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h5-6,11-14,16H,7-10H2,1-4H3,(H2,29,30);2-3,8-11,13,25H,4-7H2,1H3,(H2,24,26);2-7H,1H3,(H2,19,20)(H,21,22);9H,5-8H2,1-4H3/t14-;11-;7-;/m111./s1
InChIKeyFVTLSAYFASZFAF-OPLHULLRSA-N
XLogP15.91
TPSA361.89 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001650.34
LogP ≤ 515.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine?
The IUPAC name of tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine (CID 158156580) is tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine.
What is the SMILES notation for tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine?
The canonical SMILES for tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine is CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.C[C@@H](Oc1nc(-c2cn[nH]c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1nc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine?
The InChIKey is FVTLSAYFASZFAF-OPLHULLRSA-N. The full InChI is InChI=1S/C25H29Cl2FN6O3.C20H21Cl2FN6O.C15H12Cl2FN5O.C11H21NO5S/c1-14(20-17(26)5-6-18(28)21(20)27)36-23-22(29)30-12-19(32-23)15-11-31-34(13-15)16-7-9-33(10-8-16)24(35)37-25(2,3)4;1-11(17-14(21)2-3-15(23)18(17)22)30-20-19(24)26-9-16(28-20)12-8-27-29(10-12)13-4-6-25-7-5-13;1-7(12-9(16)2-3-10(18)13(12)17)24-15-14(19)20-6-11(23-15)8-4-21-22-5-8;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h5-6,11-14,16H,7-10H2,1-4H3,(H2,29,30);2-3,8-11,13,25H,4-7H2,1H3,(H2,24,26);2-7H,1H3,(H2,19,20)(H,21,22);9H,5-8H2,1-4H3/t14-;11-;7-;/m111./s1.
What are the key properties of tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine?
tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine has a molecular weight of 1650.34 g/mol, XLogP of 15.91, 16 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyrazin-2-amine is sourced from PubChem (CID 158156580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).