N-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

C21H25N5O2 — CID 135217244

IUPACN-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(CO)cc4)c(C)nc23)C1
InChIInChI=1S/C21H25N5O2/c1-13-10-19(25-9-8-18(11-25)23-15(3)28)21-22-14(2)20(26(21)24-13)17-6-4-16(12-27)5-7-17/h4-7,10,18,27H,8-9,11-12H2,1-3H3,(H,23,28)/t18-/m1/s1
InChIKeyVENPGLVVRWFVPZ-GOSISDBHSA-N
MW379.46 g/mol
LogP2.22
Rot. Bonds4

About N-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (PubChem CID 135217244) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
PubChem CID135217244
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(CO)cc4)c(C)nc23)C1
InChIInChI=1S/C21H25N5O2/c1-13-10-19(25-9-8-18(11-25)23-15(3)28)21-22-14(2)20(26(21)24-13)17-6-4-16(12-27)5-7-17/h4-7,10,18,27H,8-9,11-12H2,1-3H3,(H,23,28)/t18-/m1/s1
InChIKeyVENPGLVVRWFVPZ-GOSISDBHSA-N
XLogP2.22
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (CID 135217244) is N-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(CO)cc4)c(C)nc23)C1.
What is the InChIKey of N-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is VENPGLVVRWFVPZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13-10-19(25-9-8-18(11-25)23-15(3)28)21-22-14(2)20(26(21)24-13)17-6-4-16(12-27)5-7-17/h4-7,10,18,27H,8-9,11-12H2,1-3H3,(H,23,28)/t18-/m1/s1.
What are the key properties of N-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 379.46 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-[4-(hydroxymethyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 135217244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).