4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid

C25H25N7O5 — CID 71526533

IUPAC4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(Nc2cc(N3CCC(NC(=O)c4ccc(C(=O)O)cc4)C3)nn3ccnc23)nc1OC
InChIInChI=1S/C25H25N7O5/c1-36-19-7-8-20(29-24(19)37-2)28-18-13-21(30-32-12-10-26-22(18)32)31-11-9-17(14-31)27-23(33)15-3-5-16(6-4-15)25(34)35/h3-8,10,12-13,17H,9,11,14H2,1-2H3,(H,27,33)(H,28,29)(H,34,35)
InChIKeyIIQMLQJRRKQQEN-UHFFFAOYSA-N
MW503.52 g/mol
LogP2.59
Rot. Bonds8

About 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid

4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid (PubChem CID 71526533) has the molecular formula C25H25N7O5 and a molecular weight of 503.52 g/mol. Its IUPAC name is 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid
PubChem CID71526533
Molecular FormulaC25H25N7O5
Molecular Weight503.52 g/mol
Exact Mass503.19
IUPAC Name4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(Nc2cc(N3CCC(NC(=O)c4ccc(C(=O)O)cc4)C3)nn3ccnc23)nc1OC
InChIInChI=1S/C25H25N7O5/c1-36-19-7-8-20(29-24(19)37-2)28-18-13-21(30-32-12-10-26-22(18)32)31-11-9-17(14-31)27-23(33)15-3-5-16(6-4-15)25(34)35/h3-8,10,12-13,17H,9,11,14H2,1-2H3,(H,27,33)(H,28,29)(H,34,35)
InChIKeyIIQMLQJRRKQQEN-UHFFFAOYSA-N
XLogP2.59
TPSA143.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid (CID 71526533) is 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid is COc1ccc(Nc2cc(N3CCC(NC(=O)c4ccc(C(=O)O)cc4)C3)nn3ccnc23)nc1OC.
What is the InChIKey of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid?
The InChIKey is IIQMLQJRRKQQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O5/c1-36-19-7-8-20(29-24(19)37-2)28-18-13-21(30-32-12-10-26-22(18)32)31-11-9-17(14-31)27-23(33)15-3-5-16(6-4-15)25(34)35/h3-8,10,12-13,17H,9,11,14H2,1-2H3,(H,27,33)(H,28,29)(H,34,35).
What are the key properties of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid?
4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 503.52 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 71526533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).