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

C25H29Cl2FN6O3 — CID 59627603

IUPACtert-butyl 4-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H29Cl2FN6O3/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/h5-6,11-14,16H,7-10H2,1-4H3,(H2,29,30)/t14-/m1/s1
InChIKeyHUDFBBJNENUZEI-CQSZACIVSA-N
MW551.45 g/mol
LogP6.08
Rot. Bonds5

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-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 59627603) has the molecular formula C25H29Cl2FN6O3 and a molecular weight of 551.45 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.

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
PubChem CID59627603
Molecular FormulaC25H29Cl2FN6O3
Molecular Weight551.45 g/mol
Exact Mass550.17
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
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H29Cl2FN6O3/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/h5-6,11-14,16H,7-10H2,1-4H3,(H2,29,30)/t14-/m1/s1
InChIKeyHUDFBBJNENUZEI-CQSZACIVSA-N
XLogP6.08
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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?
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 (CID 59627603) 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.
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?
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 is C[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)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?
The InChIKey is HUDFBBJNENUZEI-CQSZACIVSA-N. The full InChI is InChI=1S/C25H29Cl2FN6O3/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/h5-6,11-14,16H,7-10H2,1-4H3,(H2,29,30)/t14-/m1/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-[4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 551.45 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 59627603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).