acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine

C44H41ClF2N12O3 — CID 157308092

IUPACacetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine
SMILESCC(=O)Cl.CCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.CCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N(C(C)=O)C(C)=O
InChIInChI=1S/C23H21FN6O2.C19H17FN6.C2H3ClO/c1-4-16-12-26-21(27-22(16)30(14(2)31)15(3)32)20-18-9-7-11-25-23(18)29(28-20)13-17-8-5-6-10-19(17)24;1-2-12-10-23-18(24-17(12)21)16-14-7-5-9-22-19(14)26(25-16)11-13-6-3-4-8-15(13)20;1-2(3)4/h5-12H,4,13H2,1-3H3;3-10H,2,11H2,1H3,(H2,21,23,24);1H3
InChIKeyBCSOSCKAAFGFCX-UHFFFAOYSA-N
MW859.34 g/mol
LogP7.53
Rot. Bonds9

About acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine

acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine (PubChem CID 157308092) has the molecular formula C44H41ClF2N12O3 and a molecular weight of 859.34 g/mol. Its IUPAC name is acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Nameacetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine
PubChem CID157308092
Molecular FormulaC44H41ClF2N12O3
Molecular Weight859.34 g/mol
Exact Mass858.31
IUPAC Nameacetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine
SMILESCC(=O)Cl.CCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.CCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N(C(C)=O)C(C)=O
InChIInChI=1S/C23H21FN6O2.C19H17FN6.C2H3ClO/c1-4-16-12-26-21(27-22(16)30(14(2)31)15(3)32)20-18-9-7-11-25-23(18)29(28-20)13-17-8-5-6-10-19(17)24;1-2-12-10-23-18(24-17(12)21)16-14-7-5-9-22-19(14)26(25-16)11-13-6-3-4-8-15(13)20;1-2(3)4/h5-12H,4,13H2,1-3H3;3-10H,2,11H2,1H3,(H2,21,23,24);1H3
InChIKeyBCSOSCKAAFGFCX-UHFFFAOYSA-N
XLogP7.53
TPSA193.45 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.34
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine with MolForge

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Related Compounds

Riociguat
CID 11304743
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
1-[4-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanone
CID 22390480
Methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}(2,2-difluoroethyl)carbamate
CID 56646457
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate
CID 56646458
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]carbamate
CID 56646459
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(2-fluorophenyl)methyl]carbamate
CID 56646460
N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]-6-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 62706815
Carbamic acid, N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-ethyl-, methyl ester
CID 68075795
N-(6-(5-(4-(2-Aminoacetyl)piperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 76684364
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 76684452
2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[1-(3-fluoropropyl)piperidin-4-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90240373

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine?
The IUPAC name of acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine (CID 157308092) is acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine?
The canonical SMILES for acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine is CC(=O)Cl.CCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.CCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N(C(C)=O)C(C)=O.
What is the InChIKey of acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine?
The InChIKey is BCSOSCKAAFGFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2.C19H17FN6.C2H3ClO/c1-4-16-12-26-21(27-22(16)30(14(2)31)15(3)32)20-18-9-7-11-25-23(18)29(28-20)13-17-8-5-6-10-19(17)24;1-2-12-10-23-18(24-17(12)21)16-14-7-5-9-22-19(14)26(25-16)11-13-6-3-4-8-15(13)20;1-2(3)4/h5-12H,4,13H2,1-3H3;3-10H,2,11H2,1H3,(H2,21,23,24);1H3.
What are the key properties of acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine?
acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine has a molecular weight of 859.34 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;N-acetyl-N-[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]acetamide;5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 157308092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).