6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C21H21F4N5O2S — CID 90155078

About 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 90155078) has the molecular formula C21H21F4N5O2S and a molecular weight of 483.49 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 90155078
• Molecular Formula: C21H21F4N5O2S
• Molecular Weight: 483.49 g/mol
• Exact Mass: 483.14
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(O)([C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1)C(F)(F)F
• InChI: InChI=1S/C21H21F4N5O2S/c1-20(32,21(23,24)25)17(22)9-27-19(31)13-8-26-18(7-15(13)29-11-2-3-11)30-12-4-5-14-16(6-12)33-10-28-14/h4-8,10-11,17,32H,2-3,9H2,1H3,(H,27,31)(H2,26,29,30)/t17-,20?/m1/s1
• InChIKey: DLDHBPURFRMTCE-DIAVIDTQSA-N
• XLogP: 4.39
• TPSA: 99.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.49
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 90155078) is 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(O)([C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1)C(F)(F)F.

What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is DLDHBPURFRMTCE-DIAVIDTQSA-N. The full InChI is InChI=1S/C21H21F4N5O2S/c1-20(32,21(23,24)25)17(22)9-27-19(31)13-8-26-18(7-15(13)29-11-2-3-11)30-12-4-5-14-16(6-12)33-10-28-14/h4-8,10-11,17,32H,2-3,9H2,1H3,(H,27,31)(H2,26,29,30)/t17-,20?/m1/s1.

What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 483.49 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-N-[(2R)-2,4,4,4-tetrafluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 90155078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).