1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid

C27H27FN6O2 — CID 146405442

IUPAC1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C27H27FN6O2/c28-20-5-1-4-19(16-20)22-7-3-13-33(22)26-10-9-24-29-17-23(34(24)31-26)21-6-2-8-25(30-21)32-14-11-18(12-15-32)27(35)36/h1-2,4-6,8-10,16-18,22H,3,7,11-15H2,(H,35,36)/t22-/m1/s1
InChIKeyAJTPQQNUDIOMGR-JOCHJYFZSA-N
MW486.55 g/mol
LogP4.57
Rot. Bonds5

About 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 146405442) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID146405442
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C27H27FN6O2/c28-20-5-1-4-19(16-20)22-7-3-13-33(22)26-10-9-24-29-17-23(34(24)31-26)21-6-2-8-25(30-21)32-14-11-18(12-15-32)27(35)36/h1-2,4-6,8-10,16-18,22H,3,7,11-15H2,(H,35,36)/t22-/m1/s1
InChIKeyAJTPQQNUDIOMGR-JOCHJYFZSA-N
XLogP4.57
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 146405442) is 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is AJTPQQNUDIOMGR-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H27FN6O2/c28-20-5-1-4-19(16-20)22-7-3-13-33(22)26-10-9-24-29-17-23(34(24)31-26)21-6-2-8-25(30-21)32-14-11-18(12-15-32)27(35)36/h1-2,4-6,8-10,16-18,22H,3,7,11-15H2,(H,35,36)/t22-/m1/s1.
What are the key properties of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 146405442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).