2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C22H20F2N4O3S — CID 30862789

IUPAC2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(CNC(=O)Cn2nc3c(c2NC(=O)c2ccc(F)cc2F)CSC3)cc1
InChIInChI=1S/C22H20F2N4O3S/c1-31-15-5-2-13(3-6-15)9-25-20(29)10-28-21(17-11-32-12-19(17)27-28)26-22(30)16-7-4-14(23)8-18(16)24/h2-8H,9-12H2,1H3,(H,25,29)(H,26,30)
InChIKeyAWLPQJJMAMXIQE-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.49
Rot. Bonds7

About 2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 30862789) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID30862789
Molecular FormulaC22H20F2N4O3S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC Name2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(CNC(=O)Cn2nc3c(c2NC(=O)c2ccc(F)cc2F)CSC3)cc1
InChIInChI=1S/C22H20F2N4O3S/c1-31-15-5-2-13(3-6-15)9-25-20(29)10-28-21(17-11-32-12-19(17)27-28)26-22(30)16-7-4-14(23)8-18(16)24/h2-8H,9-12H2,1H3,(H,25,29)(H,26,30)
InChIKeyAWLPQJJMAMXIQE-UHFFFAOYSA-N
XLogP3.49
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide
CID 30862726
N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 30862815
N-benzyl-2-[3-[(2-methoxyacetyl)amino]-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide
CID 30862680
3,5-dimethoxy-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 30862305
N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide
CID 30862862
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 30862682
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,2-dimethylpropanamide
CID 30862717
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-methoxyphenyl)propanamide
CID 7200120
N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]naphthalene-1-carboxamide
CID 30862636
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide
CID 30862709
3-methoxy-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 121030397
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 30691396

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 30862789) is 2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is COc1ccc(CNC(=O)Cn2nc3c(c2NC(=O)c2ccc(F)cc2F)CSC3)cc1.
What is the InChIKey of 2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is AWLPQJJMAMXIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-31-15-5-2-13(3-6-15)9-25-20(29)10-28-21(17-11-32-12-19(17)27-28)26-22(30)16-7-4-14(23)8-18(16)24/h2-8H,9-12H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 458.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 30862789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).