1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

C19H17ClF3N9OS — CID 134217517

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (PubChem CID 134217517) has the molecular formula C19H17ClF3N9OS and a molecular weight of 511.92 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
• PubChem CID: 134217517
• Molecular Formula: C19H17ClF3N9OS
• Molecular Weight: 511.92 g/mol
• Exact Mass: 511.09
• IUPAC Name: 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
• SMILES: Cc1nc2c(C(N(C)C)C(F)(F)F)c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc2s1
• InChI: InChI=1S/C19H17ClF3N9OS/c1-9-28-14-13(15(31(2)3)19(21,22)23)12(8-25-17(14)34-9)30-18(33)29-10-6-11(20)16(24-7-10)32-26-4-5-27-32/h4-8,15H,1-3H3,(H2,29,30,33)
• InChIKey: KQQADIOFLSENJD-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.92
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (CID 134217517) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.

What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is Cc1nc2c(C(N(C)C)C(F)(F)F)c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc2s1.

What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

The InChIKey is KQQADIOFLSENJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N9OS/c1-9-28-14-13(15(31(2)3)19(21,22)23)12(8-25-17(14)34-9)30-18(33)29-10-6-11(20)16(24-7-10)32-26-4-5-27-32/h4-8,15H,1-3H3,(H2,29,30,33).

What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea has a molecular weight of 511.92 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is sourced from PubChem (CID 134217517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).