2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile

C20H20F3N5OS — CID 167878065

About 2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile

2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile (PubChem CID 167878065) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile
• PubChem CID: 167878065
• Molecular Formula: C20H20F3N5OS
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.13
• IUPAC Name: 2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile
• SMILES: N#Cc1ccsc1N1CCC(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O
• InChI: InChI=1S/C20H20F3N5OS/c21-20(22,23)15-2-3-17(25-13-15)27-7-1-6-26(9-10-27)16-4-8-28(18(16)29)19-14(12-24)5-11-30-19/h2-3,5,11,13,16H,1,4,6-10H2
• InChIKey: UKVQGPYVNYGPKC-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 63.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile?

The IUPAC name of 2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile (CID 167878065) is 2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile.

What is the SMILES notation for 2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile?

The canonical SMILES for 2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile is N#Cc1ccsc1N1CCC(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O.

What is the InChIKey of 2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile?

The InChIKey is UKVQGPYVNYGPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c21-20(22,23)15-2-3-17(25-13-15)27-7-1-6-26(9-10-27)16-4-8-28(18(16)29)19-14(12-24)5-11-30-19/h2-3,5,11,13,16H,1,4,6-10H2.

What are the key properties of 2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile?

2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile has a molecular weight of 435.48 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 167878065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).