6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide

C25H32FN5O3S — CID 90155089

About 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide (PubChem CID 90155089) has the molecular formula C25H32FN5O3S and a molecular weight of 501.63 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide
• PubChem CID: 90155089
• Molecular Formula: C25H32FN5O3S
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.22
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H]1CCC(CCO)C1
• InChI: InChI=1S/C25H32FN5O3S/c1-25(2,34)22(26)13-28-24(33)18-12-27-23(31-17-5-6-19-21(10-17)35-14-29-19)11-20(18)30-16-4-3-15(9-16)7-8-32/h5-6,10-12,14-16,22,32,34H,3-4,7-9,13H2,1-2H3,(H,28,33)(H2,27,30,31)/t15?,16-,22+/m0/s1
• InChIKey: REAYRLSLUPIEBF-MWVIVRMESA-N
• XLogP: 4.24
• TPSA: 119.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide?

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide (CID 90155089) is 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H]1CCC(CCO)C1.

What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide?

The InChIKey is REAYRLSLUPIEBF-MWVIVRMESA-N. The full InChI is InChI=1S/C25H32FN5O3S/c1-25(2,34)22(26)13-28-24(33)18-12-27-23(31-17-5-6-19-21(10-17)35-14-29-19)11-20(18)30-16-4-3-15(9-16)7-8-32/h5-6,10-12,14-16,22,32,34H,3-4,7-9,13H2,1-2H3,(H,28,33)(H2,27,30,31)/t15?,16-,22+/m0/s1.

What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide?

6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 4.24, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-(2-hydroxyethyl)cyclopentyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 90155089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).