tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline

C42H39ClF2N10O2 — CID 87523891

IUPACtert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2ccc3ncc(Cc4cc5cccnc5cc4F)n3n2)C1.Fc1cc2ncccc2cc1Cc1cnc2ccc(Cl)nn12
InChIInChI=1S/C26H29FN6O2.C16H10ClFN4/c1-26(2,3)35-25(34)31(4)19-9-11-32(16-19)24-8-7-23-29-15-20(33(23)30-24)13-18-12-17-6-5-10-28-22(17)14-21(18)27;17-15-3-4-16-20-9-12(22(16)21-15)7-11-6-10-2-1-5-19-14(10)8-13(11)18/h5-8,10,12,14-15,19H,9,11,13,16H2,1-4H3;1-6,8-9H,7H2
InChIKeyMMKSMMJPWKOATI-UHFFFAOYSA-N
MW789.29 g/mol
LogP8.11
Rot. Bonds6

About tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline

tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline (PubChem CID 87523891) has the molecular formula C42H39ClF2N10O2 and a molecular weight of 789.29 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline
PubChem CID87523891
Molecular FormulaC42H39ClF2N10O2
Molecular Weight789.29 g/mol
Exact Mass788.29
IUPAC Nametert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2ccc3ncc(Cc4cc5cccnc5cc4F)n3n2)C1.Fc1cc2ncccc2cc1Cc1cnc2ccc(Cl)nn12
InChIInChI=1S/C26H29FN6O2.C16H10ClFN4/c1-26(2,3)35-25(34)31(4)19-9-11-32(16-19)24-8-7-23-29-15-20(33(23)30-24)13-18-12-17-6-5-10-28-22(17)14-21(18)27;17-15-3-4-16-20-9-12(22(16)21-15)7-11-6-10-2-1-5-19-14(10)8-13(11)18/h5-8,10,12,14-15,19H,9,11,13,16H2,1-4H3;1-6,8-9H,7H2
InChIKeyMMKSMMJPWKOATI-UHFFFAOYSA-N
XLogP8.11
TPSA118.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.29
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline?
The IUPAC name of tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline (CID 87523891) is tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline.
What is the SMILES notation for tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline?
The canonical SMILES for tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline is CN(C(=O)OC(C)(C)C)C1CCN(c2ccc3ncc(Cc4cc5cccnc5cc4F)n3n2)C1.Fc1cc2ncccc2cc1Cc1cnc2ccc(Cl)nn12.
What is the InChIKey of tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline?
The InChIKey is MMKSMMJPWKOATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2.C16H10ClFN4/c1-26(2,3)35-25(34)31(4)19-9-11-32(16-19)24-8-7-23-29-15-20(33(23)30-24)13-18-12-17-6-5-10-28-22(17)14-21(18)27;17-15-3-4-16-20-9-12(22(16)21-15)7-11-6-10-2-1-5-19-14(10)8-13(11)18/h5-8,10,12,14-15,19H,9,11,13,16H2,1-4H3;1-6,8-9H,7H2.
What are the key properties of tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline?
tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline has a molecular weight of 789.29 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N-methylcarbamate;6-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]-7-fluoroquinoline is sourced from PubChem (CID 87523891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).