3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine

C33H34FN7 — CID 58335855

IUPAC3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
SMILESCCC1CCN(c2cc(-c3cccc(-c4cnc5ccc(N6CCCC6c6cccc(F)c6)nn45)n3)ccn2)CC1
InChIInChI=1S/C33H34FN7/c1-2-23-14-18-39(19-15-23)33-21-24(13-16-35-33)27-8-4-9-28(37-27)30-22-36-31-11-12-32(38-41(30)31)40-17-5-10-29(40)25-6-3-7-26(34)20-25/h3-4,6-9,11-13,16,20-23,29H,2,5,10,14-15,17-19H2,1H3
InChIKeyLXNFOVPVNKNJLC-UHFFFAOYSA-N
MW547.68 g/mol
LogP6.96
Rot. Bonds6

About 3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine

3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine (PubChem CID 58335855) has the molecular formula C33H34FN7 and a molecular weight of 547.68 g/mol. Its IUPAC name is 3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
PubChem CID58335855
Molecular FormulaC33H34FN7
Molecular Weight547.68 g/mol
Exact Mass547.29
IUPAC Name3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
SMILESCCC1CCN(c2cc(-c3cccc(-c4cnc5ccc(N6CCCC6c6cccc(F)c6)nn45)n3)ccn2)CC1
InChIInChI=1S/C33H34FN7/c1-2-23-14-18-39(19-15-23)33-21-24(13-16-35-33)27-8-4-9-28(37-27)30-22-36-31-11-12-32(38-41(30)31)40-17-5-10-29(40)25-6-3-7-26(34)20-25/h3-4,6-9,11-13,16,20-23,29H,2,5,10,14-15,17-19H2,1H3
InChIKeyLXNFOVPVNKNJLC-UHFFFAOYSA-N
XLogP6.96
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The IUPAC name of 3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine (CID 58335855) is 3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine is CCC1CCN(c2cc(-c3cccc(-c4cnc5ccc(N6CCCC6c6cccc(F)c6)nn45)n3)ccn2)CC1.
What is the InChIKey of 3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The InChIKey is LXNFOVPVNKNJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7/c1-2-23-14-18-39(19-15-23)33-21-24(13-16-35-33)27-8-4-9-28(37-27)30-22-36-31-11-12-32(38-41(30)31)40-17-5-10-29(40)25-6-3-7-26(34)20-25/h3-4,6-9,11-13,16,20-23,29H,2,5,10,14-15,17-19H2,1H3.
What are the key properties of 3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine has a molecular weight of 547.68 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 58335855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).