5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide

C25H33F2N5O3S — CID 160867966

About 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide

5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide (PubChem CID 160867966) has the molecular formula C25H33F2N5O3S and a molecular weight of 521.63 g/mol. Its IUPAC name is 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 160867966
• Molecular Formula: C25H33F2N5O3S
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.23
• IUPAC Name: 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide
• SMILES: Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)NCC2(O)CCC2)nc1C(=O)N1CC(F)(F)C[C@@H]1C
• InChI: InChI=1S/C25H33F2N5O3S/c1-14-9-17(31-23(3,4)5)28-11-16(14)19-18(22(34)32-13-25(26,27)10-15(32)2)30-21(36-19)20(33)29-12-24(35)7-6-8-24/h9,11,15,35H,6-8,10,12-13H2,1-5H3,(H,28,31)(H,29,33)/t15-/m0/s1
• InChIKey: UEAVDDAAMJITOJ-HNNXBMFYSA-N
• XLogP: 4.24
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide (CID 160867966) is 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide is Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)NCC2(O)CCC2)nc1C(=O)N1CC(F)(F)C[C@@H]1C.

What is the InChIKey of 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide?

The InChIKey is UEAVDDAAMJITOJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H33F2N5O3S/c1-14-9-17(31-23(3,4)5)28-11-16(14)19-18(22(34)32-13-25(26,27)10-15(32)2)30-21(36-19)20(33)29-12-24(35)7-6-8-24/h9,11,15,35H,6-8,10,12-13H2,1-5H3,(H,28,31)(H,29,33)/t15-/m0/s1.

What are the key properties of 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide?

5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide has a molecular weight of 521.63 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(1-hydroxycyclobutyl)methyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 160867966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).