2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C33H35F2N5O3S — CID 166354139

IUPAC2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(F)c(C2CCCN2CC(=O)Nc2sc3c(c2C(=O)Nc2c(C)n(C)n(-c4ccccc4)c2=O)CCCC3)c1F
InChIInChI=1S/C33H35F2N5O3S/c1-19-15-16-23(34)28(29(19)35)24-13-9-17-39(24)18-26(41)36-32-27(22-12-7-8-14-25(22)44-32)31(42)37-30-20(2)38(3)40(33(30)43)21-10-5-4-6-11-21/h4-6,10-11,15-16,24H,7-9,12-14,17-18H2,1-3H3,(H,36,41)(H,37,42)
InChIKeyVHCZOSYIYOEGDJ-UHFFFAOYSA-N
MW619.74 g/mol
LogP6.04
Rot. Bonds7

About 2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 166354139) has the molecular formula C33H35F2N5O3S and a molecular weight of 619.74 g/mol. Its IUPAC name is 2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID166354139
Molecular FormulaC33H35F2N5O3S
Molecular Weight619.74 g/mol
Exact Mass619.24
IUPAC Name2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(F)c(C2CCCN2CC(=O)Nc2sc3c(c2C(=O)Nc2c(C)n(C)n(-c4ccccc4)c2=O)CCCC3)c1F
InChIInChI=1S/C33H35F2N5O3S/c1-19-15-16-23(34)28(29(19)35)24-13-9-17-39(24)18-26(41)36-32-27(22-12-7-8-14-25(22)44-32)31(42)37-30-20(2)38(3)40(33(30)43)21-10-5-4-6-11-21/h4-6,10-11,15-16,24H,7-9,12-14,17-18H2,1-3H3,(H,36,41)(H,37,42)
InChIKeyVHCZOSYIYOEGDJ-UHFFFAOYSA-N
XLogP6.04
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

[2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 4844475
[2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxylate
CID 166348515
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 41216487
[2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate
CID 167804981
2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8973494
N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4556069
2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41259499
N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 10475942
N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875521
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 41023384
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 22194062

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 166354139) is 2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(F)c(C2CCCN2CC(=O)Nc2sc3c(c2C(=O)Nc2c(C)n(C)n(-c4ccccc4)c2=O)CCCC3)c1F.
What is the InChIKey of 2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VHCZOSYIYOEGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N5O3S/c1-19-15-16-23(34)28(29(19)35)24-13-9-17-39(24)18-26(41)36-32-27(22-12-7-8-14-25(22)44-32)31(42)37-30-20(2)38(3)40(33(30)43)21-10-5-4-6-11-21/h4-6,10-11,15-16,24H,7-9,12-14,17-18H2,1-3H3,(H,36,41)(H,37,42).
What are the key properties of 2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 619.74 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]acetyl]amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 166354139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).