N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide

C28H30FN7O — CID 58335852

IUPACN-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C28H30FN7O/c1-19(37)31-22-12-15-34(16-13-22)27-9-3-7-23(32-27)25-18-30-26-10-11-28(33-36(25)26)35-14-4-8-24(35)20-5-2-6-21(29)17-20/h2-3,5-7,9-11,17-18,22,24H,4,8,12-16H2,1H3,(H,31,37)
InChIKeyIIORJWQPHJCXJS-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.38
Rot. Bonds5

About N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide

N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide (PubChem CID 58335852) has the molecular formula C28H30FN7O and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide
PubChem CID58335852
Molecular FormulaC28H30FN7O
Molecular Weight499.59 g/mol
Exact Mass499.25
IUPAC NameN-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C28H30FN7O/c1-19(37)31-22-12-15-34(16-13-22)27-9-3-7-23(32-27)25-18-30-26-10-11-28(33-36(25)26)35-14-4-8-24(35)20-5-2-6-21(29)17-20/h2-3,5-7,9-11,17-18,22,24H,4,8,12-16H2,1H3,(H,31,37)
InChIKeyIIORJWQPHJCXJS-UHFFFAOYSA-N
XLogP4.38
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide (CID 58335852) is N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide?
The InChIKey is IIORJWQPHJCXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O/c1-19(37)31-22-12-15-34(16-13-22)27-9-3-7-23(32-27)25-18-30-26-10-11-28(33-36(25)26)35-14-4-8-24(35)20-5-2-6-21(29)17-20/h2-3,5-7,9-11,17-18,22,24H,4,8,12-16H2,1H3,(H,31,37).
What are the key properties of N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide?
N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide has a molecular weight of 499.59 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 58335852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).