N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C22H21F4N7O2S — CID 146418453

About N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 146418453) has the molecular formula C22H21F4N7O2S and a molecular weight of 523.52 g/mol. Its IUPAC name is N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• PubChem CID: 146418453
• Molecular Formula: C22H21F4N7O2S
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.14
• IUPAC Name: N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• SMILES: Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(NC(=O)C4(C(F)(F)F)CC4)C3)c2s1
• InChI: InChI=1S/C22H21F4N7O2S/c1-10(12-5-13(23)7-27-6-12)28-20-31-15(16-17(32-20)29-11(2)36-16)18(34)33-8-14(9-33)30-19(35)21(3-4-21)22(24,25)26/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,30,35)(H,28,31,32)
• InChIKey: NFWCTULTGOYJEX-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 146418453) is N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(NC(=O)C4(C(F)(F)F)CC4)C3)c2s1.

What is the InChIKey of N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The InChIKey is NFWCTULTGOYJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N7O2S/c1-10(12-5-13(23)7-27-6-12)28-20-31-15(16-17(32-20)29-11(2)36-16)18(34)33-8-14(9-33)30-19(35)21(3-4-21)22(24,25)26/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,30,35)(H,28,31,32).

What are the key properties of N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 523.52 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 146418453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).