2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide

C26H26FN3O4S — CID 93131158

IUPAC2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
SMILESCOCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1OC)C(=O)c1ccccc1F
InChIInChI=1S/C26H26FN3O4S/c1-33-14-13-29(26(32)18-8-3-5-10-20(18)27)17-25(31)30-22(19-9-4-6-11-23(19)34-2)16-21(28-30)24-12-7-15-35-24/h3-12,15,22H,13-14,16-17H2,1-2H3/t22-/m0/s1
InChIKeyBEFIQLSPQRJTNN-QFIPXVFZSA-N
MW495.58 g/mol
LogP4.36
Rot. Bonds9

About 2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide

2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide (PubChem CID 93131158) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
PubChem CID93131158
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC Name2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
SMILESCOCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1OC)C(=O)c1ccccc1F
InChIInChI=1S/C26H26FN3O4S/c1-33-14-13-29(26(32)18-8-3-5-10-20(18)27)17-25(31)30-22(19-9-4-6-11-23(19)34-2)16-21(28-30)24-12-7-15-35-24/h3-12,15,22H,13-14,16-17H2,1-2H3/t22-/m0/s1
InChIKeyBEFIQLSPQRJTNN-QFIPXVFZSA-N
XLogP4.36
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[2-[(3R)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93129796
2-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133659
N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 93129791
N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 83284129
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 98176637
N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 51067717
2-chloro-N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 98176665
N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 98176686
N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 93130971
N-[2-[(3R)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 97474071
N-[2-[(3S)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 93133402
N-[2-[(3R)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 98405458

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?
The IUPAC name of 2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide (CID 93131158) is 2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide is COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1OC)C(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?
The InChIKey is BEFIQLSPQRJTNN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-33-14-13-29(26(32)18-8-3-5-10-20(18)27)17-25(31)30-22(19-9-4-6-11-23(19)34-2)16-21(28-30)24-12-7-15-35-24/h3-12,15,22H,13-14,16-17H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?
2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide has a molecular weight of 495.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93131158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).