2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide

C20H25F2N3OS — CID 124880470

IUPAC2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
SMILESCc1sc(NC(=O)CN[C@@H]2CCN(C)[C@H]2c2ccc(F)c(F)c2)c(C)c1C
InChIInChI=1S/C20H25F2N3OS/c1-11-12(2)20(27-13(11)3)24-18(26)10-23-17-7-8-25(4)19(17)14-5-6-15(21)16(22)9-14/h5-6,9,17,19,23H,7-8,10H2,1-4H3,(H,24,26)/t17-,19+/m1/s1
InChIKeyFKUDRYCPHQNKKT-MJGOQNOKSA-N
MW393.50 g/mol
LogP3.93
Rot. Bonds5

About 2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide

2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide (PubChem CID 124880470) has the molecular formula C20H25F2N3OS and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
PubChem CID124880470
Molecular FormulaC20H25F2N3OS
Molecular Weight393.50 g/mol
Exact Mass393.17
IUPAC Name2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
SMILESCc1sc(NC(=O)CN[C@@H]2CCN(C)[C@H]2c2ccc(F)c(F)c2)c(C)c1C
InChIInChI=1S/C20H25F2N3OS/c1-11-12(2)20(27-13(11)3)24-18(26)10-23-17-7-8-25(4)19(17)14-5-6-15(21)16(22)9-14/h5-6,9,17,19,23H,7-8,10H2,1-4H3,(H,24,26)/t17-,19+/m1/s1
InChIKeyFKUDRYCPHQNKKT-MJGOQNOKSA-N
XLogP3.93
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide?
The IUPAC name of 2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide (CID 124880470) is 2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide?
The canonical SMILES for 2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide is Cc1sc(NC(=O)CN[C@@H]2CCN(C)[C@H]2c2ccc(F)c(F)c2)c(C)c1C.
What is the InChIKey of 2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide?
The InChIKey is FKUDRYCPHQNKKT-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H25F2N3OS/c1-11-12(2)20(27-13(11)3)24-18(26)10-23-17-7-8-25(4)19(17)14-5-6-15(21)16(22)9-14/h5-6,9,17,19,23H,7-8,10H2,1-4H3,(H,24,26)/t17-,19+/m1/s1.
What are the key properties of 2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide?
2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide has a molecular weight of 393.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide is sourced from PubChem (CID 124880470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).