5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide

C26H26ClN5O3 — CID 155074261

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide
SMILESCC(=O)Nc1cn2nc(-c3cc(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c(C)cc3C)ccc2n1
InChIInChI=1S/C26H26ClN5O3/c1-15-12-16(2)21(26(35)28-11-10-23(34)18-4-6-19(27)7-5-18)13-20(15)22-8-9-25-30-24(29-17(3)33)14-32(25)31-22/h4-9,12-14,23,34H,10-11H2,1-3H3,(H,28,35)(H,29,33)/t23-/m0/s1
InChIKeyMFUNXFBUGQHGFB-QHCPKHFHSA-N
MW491.98 g/mol
LogP4.48
Rot. Bonds7

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide (PubChem CID 155074261) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide
PubChem CID155074261
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide
SMILESCC(=O)Nc1cn2nc(-c3cc(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c(C)cc3C)ccc2n1
InChIInChI=1S/C26H26ClN5O3/c1-15-12-16(2)21(26(35)28-11-10-23(34)18-4-6-19(27)7-5-18)13-20(15)22-8-9-25-30-24(29-17(3)33)14-32(25)31-22/h4-9,12-14,23,34H,10-11H2,1-3H3,(H,28,35)(H,29,33)/t23-/m0/s1
InChIKeyMFUNXFBUGQHGFB-QHCPKHFHSA-N
XLogP4.48
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide
CID 155074311
N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide
CID 155074145
2-tert-butyl-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-methylpyridine-4-carboxamide
CID 165374235
5-chloro-2-fluoro-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 111471543
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide
CID 166931537
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-ethylbenzamide
CID 164740549
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide
CID 155074207
2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-methylpyrimidine-4-carboxamide
CID 150485823
N-[3-(4-chlorophenyl)-3-hydroxypropyl]-3-methyl-6-propan-2-ylpyridine-2-carboxamide
CID 166839547
2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide
CID 110027727
3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,4-difluoro-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide
CID 166931514
4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 82883346

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide (CID 155074261) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide is CC(=O)Nc1cn2nc(-c3cc(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c(C)cc3C)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide?
The InChIKey is MFUNXFBUGQHGFB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-15-12-16(2)21(26(35)28-11-10-23(34)18-4-6-19(27)7-5-18)13-20(15)22-8-9-25-30-24(29-17(3)33)14-32(25)31-22/h4-9,12-14,23,34H,10-11H2,1-3H3,(H,28,35)(H,29,33)/t23-/m0/s1.
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide has a molecular weight of 491.98 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 155074261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).