tert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate

C28H37ClFN5O2 — CID 121426400

IUPACtert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate
SMILESCc1nc2c(NC(C)(C)C)cc(Cl)nn2c1Cc1cccc(F)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H37ClFN5O2/c1-17-22(35-25(31-17)21(16-23(29)33-35)32-27(2,3)4)15-19-9-8-10-20(30)24(19)18-11-13-34(14-12-18)26(36)37-28(5,6)7/h8-10,16,18,32H,11-15H2,1-7H3
InChIKeyUBAVBWMSNUYWJN-UHFFFAOYSA-N
MW530.09 g/mol
LogP6.75
Rot. Bonds4

About tert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate (PubChem CID 121426400) has the molecular formula C28H37ClFN5O2 and a molecular weight of 530.09 g/mol. Its IUPAC name is tert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate
PubChem CID121426400
Molecular FormulaC28H37ClFN5O2
Molecular Weight530.09 g/mol
Exact Mass529.26
IUPAC Nametert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate
SMILESCc1nc2c(NC(C)(C)C)cc(Cl)nn2c1Cc1cccc(F)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H37ClFN5O2/c1-17-22(35-25(31-17)21(16-23(29)33-35)32-27(2,3)4)15-19-9-8-10-20(30)24(19)18-11-13-34(14-12-18)26(36)37-28(5,6)7/h8-10,16,18,32H,11-15H2,1-7H3
InChIKeyUBAVBWMSNUYWJN-UHFFFAOYSA-N
XLogP6.75
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.09
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate (CID 121426400) is tert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate is Cc1nc2c(NC(C)(C)C)cc(Cl)nn2c1Cc1cccc(F)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate?
The InChIKey is UBAVBWMSNUYWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFN5O2/c1-17-22(35-25(31-17)21(16-23(29)33-35)32-27(2,3)4)15-19-9-8-10-20(30)24(19)18-11-13-34(14-12-18)26(36)37-28(5,6)7/h8-10,16,18,32H,11-15H2,1-7H3.
What are the key properties of tert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate has a molecular weight of 530.09 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[8-(tert-butylamino)-6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl]methyl]-6-fluorophenyl]piperidine-1-carboxylate is sourced from PubChem (CID 121426400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).