6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide

C36H33Cl2N9O3 — CID 166692715

IUPAC6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc5nc(C(=O)NCCc6cnc[nH]6)cn5n4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
InChIInChI=1S/C36H33Cl2N9O3/c1-50-36-21(16-39-18-23-9-13-32(48)43-23)8-10-28(45-36)26-6-2-4-24(33(26)37)25-5-3-7-27(34(25)38)29-11-12-31-44-30(19-47(31)46-29)35(49)41-15-14-22-17-40-20-42-22/h2-8,10-12,17,19-20,23,39H,9,13-16,18H2,1H3,(H,40,42)(H,41,49)(H,43,48)
InChIKeyOHWFTZXRZVBYSN-UHFFFAOYSA-N
MW710.63 g/mol
LogP5.50
Rot. Bonds12

About 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 166692715) has the molecular formula C36H33Cl2N9O3 and a molecular weight of 710.63 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound Name6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide
PubChem CID166692715
Molecular FormulaC36H33Cl2N9O3
Molecular Weight710.63 g/mol
Exact Mass709.21
IUPAC Name6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc5nc(C(=O)NCCc6cnc[nH]6)cn5n4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
InChIInChI=1S/C36H33Cl2N9O3/c1-50-36-21(16-39-18-23-9-13-32(48)43-23)8-10-28(45-36)26-6-2-4-24(33(26)37)25-5-3-7-27(34(25)38)29-11-12-31-44-30(19-47(31)46-29)35(49)41-15-14-22-17-40-20-42-22/h2-8,10-12,17,19-20,23,39H,9,13-16,18H2,1H3,(H,40,42)(H,41,49)(H,43,48)
InChIKeyOHWFTZXRZVBYSN-UHFFFAOYSA-N
XLogP5.50
TPSA151.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.63
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide (CID 166692715) is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide is COc1nc(-c2cccc(-c3cccc(-c4ccc5nc(C(=O)NCCc6cnc[nH]6)cn5n4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.
What is the InChIKey of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is OHWFTZXRZVBYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33Cl2N9O3/c1-50-36-21(16-39-18-23-9-13-32(48)43-23)8-10-28(45-36)26-6-2-4-24(33(26)37)25-5-3-7-27(34(25)38)29-11-12-31-44-30(19-47(31)46-29)35(49)41-15-14-22-17-40-20-42-22/h2-8,10-12,17,19-20,23,39H,9,13-16,18H2,1H3,(H,40,42)(H,41,49)(H,43,48).
What are the key properties of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide?
6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 710.63 g/mol, XLogP of 5.50, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 166692715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).