5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane

C26H39F2N5O3S — CID 145391680

About 5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane

5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane (PubChem CID 145391680) has the molecular formula C26H39F2N5O3S and a molecular weight of 539.69 g/mol. Its IUPAC name is 5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane
• PubChem CID: 145391680
• Molecular Formula: C26H39F2N5O3S
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.27
• IUPAC Name: 5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane
• SMILES: CC.CC(C)CNc1cc(C(F)F)c(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC2C)cn1
• InChI: InChI=1S/C24H33F2N5O3S.C2H6/c1-13(2)10-27-17-9-15(20(25)26)16(11-28-17)19-18(23(33)31-8-6-7-14(31)3)30-22(35-19)21(32)29-12-24(4,5)34;1-2/h9,11,13-14,20,34H,6-8,10,12H2,1-5H3,(H,27,28)(H,29,32);1-2H3
• InChIKey: NTONAUXJTLKAGJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane?

The IUPAC name of 5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane (CID 145391680) is 5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane.

What is the SMILES notation for 5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane?

The canonical SMILES for 5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane is CC.CC(C)CNc1cc(C(F)F)c(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC2C)cn1.

What is the InChIKey of 5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane?

The InChIKey is NTONAUXJTLKAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N5O3S.C2H6/c1-13(2)10-27-17-9-15(20(25)26)16(11-28-17)19-18(23(33)31-8-6-7-14(31)3)30-22(35-19)21(32)29-12-24(4,5)34;1-2/h9,11,13-14,20,34H,6-8,10,12H2,1-5H3,(H,27,28)(H,29,32);1-2H3.

What are the key properties of 5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane?

5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane has a molecular weight of 539.69 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane is sourced from PubChem (CID 145391680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).