N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide

C28H25FN6O2 — CID 144738550

IUPACN-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide
SMILESCOc1cc(C(=O)NC2C[C@H](c3cccc(F)c3)N(c3ccc4ncc(C)n4n3)C2)nc2ccccc12
InChIInChI=1S/C28H25FN6O2/c1-17-15-30-26-10-11-27(33-35(17)26)34-16-20(13-24(34)18-6-5-7-19(29)12-18)31-28(36)23-14-25(37-2)21-8-3-4-9-22(21)32-23/h3-12,14-15,20,24H,13,16H2,1-2H3,(H,31,36)/t20?,24-/m1/s1
InChIKeyPUZGEFMCFJFZFF-PIFIWZBESA-N
MW496.55 g/mol
LogP4.48
Rot. Bonds5

About N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide

N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide (PubChem CID 144738550) has the molecular formula C28H25FN6O2 and a molecular weight of 496.55 g/mol. Its IUPAC name is N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide
PubChem CID144738550
Molecular FormulaC28H25FN6O2
Molecular Weight496.55 g/mol
Exact Mass496.20
IUPAC NameN-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide
SMILESCOc1cc(C(=O)NC2C[C@H](c3cccc(F)c3)N(c3ccc4ncc(C)n4n3)C2)nc2ccccc12
InChIInChI=1S/C28H25FN6O2/c1-17-15-30-26-10-11-27(33-35(17)26)34-16-20(13-24(34)18-6-5-7-19(29)12-18)31-28(36)23-14-25(37-2)21-8-3-4-9-22(21)32-23/h3-12,14-15,20,24H,13,16H2,1-2H3,(H,31,36)/t20?,24-/m1/s1
InChIKeyPUZGEFMCFJFZFF-PIFIWZBESA-N
XLogP4.48
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide?
The IUPAC name of N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide (CID 144738550) is N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide.
What is the SMILES notation for N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide?
The canonical SMILES for N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide is COc1cc(C(=O)NC2C[C@H](c3cccc(F)c3)N(c3ccc4ncc(C)n4n3)C2)nc2ccccc12.
What is the InChIKey of N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide?
The InChIKey is PUZGEFMCFJFZFF-PIFIWZBESA-N. The full InChI is InChI=1S/C28H25FN6O2/c1-17-15-30-26-10-11-27(33-35(17)26)34-16-20(13-24(34)18-6-5-7-19(29)12-18)31-28(36)23-14-25(37-2)21-8-3-4-9-22(21)32-23/h3-12,14-15,20,24H,13,16H2,1-2H3,(H,31,36)/t20?,24-/m1/s1.
What are the key properties of N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide?
N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide is sourced from PubChem (CID 144738550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).