5-[6-(dicyclopropylmethylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-1,3-thiazole-2-carboxamide

C27H33F2N5O4S — CID 157058101

About 5-[6-(dicyclopropylmethylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-1,3-thiazole-2-carboxamide

5-[6-(dicyclopropylmethylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 157058101) has the molecular formula C27H33F2N5O4S and a molecular weight of 561.66 g/mol. Its IUPAC name is 5-[6-(dicyclopropylmethylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(dicyclopropylmethylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-1,3-thiazole-2-carboxamide
• PubChem CID: 157058101
• Molecular Formula: C27H33F2N5O4S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.22
• IUPAC Name: 5-[6-(dicyclopropylmethylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-1,3-thiazole-2-carboxamide
• SMILES: Cc1cc(NC(C2CC2)C2CC2)ncc1-c1sc(C(=O)N[C@H]2COC[C@H]2O)nc1C(=O)N1CC(F)(F)C[C@@H]1C
• InChI: InChI=1S/C27H33F2N5O4S/c1-13-7-20(32-21(15-3-4-15)16-5-6-16)30-9-17(13)23-22(26(37)34-12-27(28,29)8-14(34)2)33-25(39-23)24(36)31-18-10-38-11-19(18)35/h7,9,14-16,18-19,21,35H,3-6,8,10-12H2,1-2H3,(H,30,32)(H,31,36)/t14-,18-,19+/m0/s1
• InChIKey: ZISZFSQIHWYGCL-ZOCIIQOWSA-N
• XLogP: 3.47
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[6-(dicyclopropylmethylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-1,3-thiazole-2-carboxamide (CID 157058101) is 5-[6-(dicyclopropylmethylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for 5-[6-(dicyclopropylmethylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-1,3-thiazole-2-carboxamide is Cc1cc(NC(C2CC2)C2CC2)ncc1-c1sc(C(=O)N[C@H]2COC[C@H]2O)nc1C(=O)N1CC(F)(F)C[C@@H]1C.

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

The InChIKey is ZISZFSQIHWYGCL-ZOCIIQOWSA-N. The full InChI is InChI=1S/C27H33F2N5O4S/c1-13-7-20(32-21(15-3-4-15)16-5-6-16)30-9-17(13)23-22(26(37)34-12-27(28,29)8-14(34)2)33-25(39-23)24(36)31-18-10-38-11-19(18)35/h7,9,14-16,18-19,21,35H,3-6,8,10-12H2,1-2H3,(H,30,32)(H,31,36)/t14-,18-,19+/m0/s1.

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

5-[6-(dicyclopropylmethylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 561.66 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(dicyclopropylmethylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 157058101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).