N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide

C31H34FN7O2 — CID 53320813

IUPACN-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
SMILESCC(=O)Nc1ccc(CN(C[C@@H]2C[C@@H](F)CN2)C(=O)c2ccc(-c3cnc4ccc(NCC5CC5)nn34)cc2)cc1
InChIInChI=1S/C31H34FN7O2/c1-20(40)36-26-10-4-22(5-11-26)18-38(19-27-14-25(32)16-33-27)31(41)24-8-6-23(7-9-24)28-17-35-30-13-12-29(37-39(28)30)34-15-21-2-3-21/h4-13,17,21,25,27,33H,2-3,14-16,18-19H2,1H3,(H,34,37)(H,36,40)/t25-,27+/m1/s1
InChIKeyFQGMOSAPGVHYJC-VPUSJEBWSA-N
MW555.66 g/mol
LogP4.52
Rot. Bonds10

About N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide

N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (PubChem CID 53320813) has the molecular formula C31H34FN7O2 and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
PubChem CID53320813
Molecular FormulaC31H34FN7O2
Molecular Weight555.66 g/mol
Exact Mass555.28
IUPAC NameN-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
SMILESCC(=O)Nc1ccc(CN(C[C@@H]2C[C@@H](F)CN2)C(=O)c2ccc(-c3cnc4ccc(NCC5CC5)nn34)cc2)cc1
InChIInChI=1S/C31H34FN7O2/c1-20(40)36-26-10-4-22(5-11-26)18-38(19-27-14-25(32)16-33-27)31(41)24-8-6-23(7-9-24)28-17-35-30-13-12-29(37-39(28)30)34-15-21-2-3-21/h4-13,17,21,25,27,33H,2-3,14-16,18-19H2,1H3,(H,34,37)(H,36,40)/t25-,27+/m1/s1
InChIKeyFQGMOSAPGVHYJC-VPUSJEBWSA-N
XLogP4.52
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (CID 53320813) is N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide is CC(=O)Nc1ccc(CN(C[C@@H]2C[C@@H](F)CN2)C(=O)c2ccc(-c3cnc4ccc(NCC5CC5)nn34)cc2)cc1.
What is the InChIKey of N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The InChIKey is FQGMOSAPGVHYJC-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H34FN7O2/c1-20(40)36-26-10-4-22(5-11-26)18-38(19-27-14-25(32)16-33-27)31(41)24-8-6-23(7-9-24)28-17-35-30-13-12-29(37-39(28)30)34-15-21-2-3-21/h4-13,17,21,25,27,33H,2-3,14-16,18-19H2,1H3,(H,34,37)(H,36,40)/t25-,27+/m1/s1.
What are the key properties of N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide has a molecular weight of 555.66 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 53320813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).