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

C28H30FN7O2 — CID 58335529

IUPAC[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-methylcarbamate
SMILESCNC(=O)OC1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C28H30FN7O2/c1-30-28(37)38-21-12-15-34(16-13-21)26-9-3-7-22(32-26)24-18-31-25-10-11-27(33-36(24)25)35-14-4-8-23(35)19-5-2-6-20(29)17-19/h2-3,5-7,9-11,17-18,21,23H,4,8,12-16H2,1H3,(H,30,37)/t23-/m1/s1
InChIKeyIJWFQHGCFAPILE-HSZRJFAPSA-N
MW515.59 g/mol
LogP4.60
Rot. Bonds5

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

[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-methylcarbamate (PubChem CID 58335529) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 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]piperidin-4-yl] N-methylcarbamate.

Molecular Properties

Compound Name[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-methylcarbamate
PubChem CID58335529
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-methylcarbamate
SMILESCNC(=O)OC1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C28H30FN7O2/c1-30-28(37)38-21-12-15-34(16-13-21)26-9-3-7-22(32-26)24-18-31-25-10-11-27(33-36(24)25)35-14-4-8-23(35)19-5-2-6-20(29)17-19/h2-3,5-7,9-11,17-18,21,23H,4,8,12-16H2,1H3,(H,30,37)/t23-/m1/s1
InChIKeyIJWFQHGCFAPILE-HSZRJFAPSA-N
XLogP4.60
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-methylcarbamate with MolForge

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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]piperidin-4-yl] N-methylcarbamate?
The IUPAC name of [1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-methylcarbamate (CID 58335529) is [1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-methylcarbamate.
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]piperidin-4-yl] N-methylcarbamate?
The canonical SMILES for [1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-methylcarbamate is CNC(=O)OC1CCN(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]piperidin-4-yl] N-methylcarbamate?
The InChIKey is IJWFQHGCFAPILE-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-30-28(37)38-21-12-15-34(16-13-21)26-9-3-7-22(32-26)24-18-31-25-10-11-27(33-36(24)25)35-14-4-8-23(35)19-5-2-6-20(29)17-19/h2-3,5-7,9-11,17-18,21,23H,4,8,12-16H2,1H3,(H,30,37)/t23-/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]piperidin-4-yl] N-methylcarbamate?
[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-methylcarbamate has a molecular weight of 515.59 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]piperidin-4-yl] N-methylcarbamate is sourced from PubChem (CID 58335529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).