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

C31H30FN7O — CID 58335500

IUPAC1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol
SMILESOC1CCN(c2cc(-c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)ccn2)CC1
InChIInChI=1S/C31H30FN7O/c32-23-5-1-4-22(18-23)27-8-3-15-38(27)30-10-9-29-34-20-28(39(29)36-30)26-7-2-6-25(35-26)21-11-14-33-31(19-21)37-16-12-24(40)13-17-37/h1-2,4-7,9-11,14,18-20,24,27,40H,3,8,12-13,15-17H2/t27-/m1/s1
InChIKeyBLGCSOKKBWHJMB-HHHXNRCGSA-N
MW535.63 g/mol
LogP5.30
Rot. Bonds5

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

1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol (PubChem CID 58335500) has the molecular formula C31H30FN7O and a molecular weight of 535.63 g/mol. Its IUPAC name is 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol
PubChem CID58335500
Molecular FormulaC31H30FN7O
Molecular Weight535.63 g/mol
Exact Mass535.25
IUPAC Name1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol
SMILESOC1CCN(c2cc(-c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)ccn2)CC1
InChIInChI=1S/C31H30FN7O/c32-23-5-1-4-22(18-23)27-8-3-15-38(27)30-10-9-29-34-20-28(39(29)36-30)26-7-2-6-25(35-26)21-11-14-33-31(19-21)37-16-12-24(40)13-17-37/h1-2,4-7,9-11,14,18-20,24,27,40H,3,8,12-13,15-17H2/t27-/m1/s1
InChIKeyBLGCSOKKBWHJMB-HHHXNRCGSA-N
XLogP5.30
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol?
The IUPAC name of 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol (CID 58335500) is 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol is OC1CCN(c2cc(-c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)ccn2)CC1.
What is the InChIKey of 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol?
The InChIKey is BLGCSOKKBWHJMB-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H30FN7O/c32-23-5-1-4-22(18-23)27-8-3-15-38(27)30-10-9-29-34-20-28(39(29)36-30)26-7-2-6-25(35-26)21-11-14-33-31(19-21)37-16-12-24(40)13-17-37/h1-2,4-7,9-11,14,18-20,24,27,40H,3,8,12-13,15-17H2/t27-/m1/s1.
What are the key properties of 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol?
1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol has a molecular weight of 535.63 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 58335500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).