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

C31H36FN7O2 — CID 44519873

IUPAC[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C31H36FN7O2/c1-31(2,3)35-30(40)41-23-14-17-37(18-15-23)28-11-5-9-24(34-28)26-20-33-27-12-13-29(36-39(26)27)38-16-6-10-25(38)21-7-4-8-22(32)19-21/h4-5,7-9,11-13,19-20,23,25H,6,10,14-18H2,1-3H3,(H,35,40)/t25-/m1/s1
InChIKeyMBEUGCCHNAXERV-RUZDIDTESA-N
MW557.67 g/mol
LogP5.77
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-tert-butylcarbamate

[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate (PubChem CID 44519873) has the molecular formula C31H36FN7O2 and a molecular weight of 557.67 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-tert-butylcarbamate.

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-tert-butylcarbamate
PubChem CID44519873
Molecular FormulaC31H36FN7O2
Molecular Weight557.67 g/mol
Exact Mass557.29
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-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C31H36FN7O2/c1-31(2,3)35-30(40)41-23-14-17-37(18-15-23)28-11-5-9-24(34-28)26-20-33-27-12-13-29(36-39(26)27)38-16-6-10-25(38)21-7-4-8-22(32)19-21/h4-5,7-9,11-13,19-20,23,25H,6,10,14-18H2,1-3H3,(H,35,40)/t25-/m1/s1
InChIKeyMBEUGCCHNAXERV-RUZDIDTESA-N
XLogP5.77
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.77
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-tert-butylcarbamate 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-tert-butylcarbamate?
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-tert-butylcarbamate (CID 44519873) is [1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate.
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-tert-butylcarbamate?
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-tert-butylcarbamate is CC(C)(C)NC(=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-tert-butylcarbamate?
The InChIKey is MBEUGCCHNAXERV-RUZDIDTESA-N. The full InChI is InChI=1S/C31H36FN7O2/c1-31(2,3)35-30(40)41-23-14-17-37(18-15-23)28-11-5-9-24(34-28)26-20-33-27-12-13-29(36-39(26)27)38-16-6-10-25(38)21-7-4-8-22(32)19-21/h4-5,7-9,11-13,19-20,23,25H,6,10,14-18H2,1-3H3,(H,35,40)/t25-/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-tert-butylcarbamate?
[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate has a molecular weight of 557.67 g/mol, XLogP of 5.77, 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-tert-butylcarbamate is sourced from PubChem (CID 44519873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).