N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane

C22H29ClF3N5O — CID 157029570

About N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane

N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane (PubChem CID 157029570) has the molecular formula C22H29ClF3N5O and a molecular weight of 471.96 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane
• PubChem CID: 157029570
• Molecular Formula: C22H29ClF3N5O
• Molecular Weight: 471.96 g/mol
• Exact Mass: 471.20
• IUPAC Name: N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane
• SMILES: CC.CC(C)(C)NC(=O)CN(CC(F)(F)F)c1nc(-c2cc(Cl)ccn2)nc2c1CCC2
• InChI: InChI=1S/C20H23ClF3N5O.C2H6/c1-19(2,3)28-16(30)10-29(11-20(22,23)24)18-13-5-4-6-14(13)26-17(27-18)15-9-12(21)7-8-25-15;1-2/h7-9H,4-6,10-11H2,1-3H3,(H,28,30);1-2H3
• InChIKey: WJZYQYKXHJQGQT-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.96
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane?

The IUPAC name of N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane (CID 157029570) is N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane.

What is the SMILES notation for N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane?

The canonical SMILES for N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane is CC.CC(C)(C)NC(=O)CN(CC(F)(F)F)c1nc(-c2cc(Cl)ccn2)nc2c1CCC2.

What is the InChIKey of N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane?

The InChIKey is WJZYQYKXHJQGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O.C2H6/c1-19(2,3)28-16(30)10-29(11-20(22,23)24)18-13-5-4-6-14(13)26-17(27-18)15-9-12(21)7-8-25-15;1-2/h7-9H,4-6,10-11H2,1-3H3,(H,28,30);1-2H3.

What are the key properties of N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane?

N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane has a molecular weight of 471.96 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[2-(4-chloro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]acetamide;ethane is sourced from PubChem (CID 157029570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).