6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide

C27H31F4N5O3S — CID 90155395

About 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide (PubChem CID 90155395) has the molecular formula C27H31F4N5O3S and a molecular weight of 581.64 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide
• PubChem CID: 90155395
• Molecular Formula: C27H31F4N5O3S
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.21
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)C1CC(Nc2cc(Nc3ccc4ncsc4c3)ncc2C(=O)NC[C@@H](F)C(O)(C2CC2)C(F)(F)F)C1
• InChI: InChI=1S/C27H31F4N5O3S/c1-25(2,38)15-7-17(8-15)35-20-10-23(36-16-5-6-19-21(9-16)40-13-34-19)32-11-18(20)24(37)33-12-22(28)26(39,14-3-4-14)27(29,30)31/h5-6,9-11,13-15,17,22,38-39H,3-4,7-8,12H2,1-2H3,(H,33,37)(H2,32,35,36)/t15?,17?,22-,26?/m1/s1
• InChIKey: JPBGBWNIHVMXCE-UIBAWOMDSA-N
• XLogP: 5.17
• TPSA: 119.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	5.17
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)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide?

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide (CID 90155395) is 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide is CC(C)(O)C1CC(Nc2cc(Nc3ccc4ncsc4c3)ncc2C(=O)NC[C@@H](F)C(O)(C2CC2)C(F)(F)F)C1.

What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide?

The InChIKey is JPBGBWNIHVMXCE-UIBAWOMDSA-N. The full InChI is InChI=1S/C27H31F4N5O3S/c1-25(2,38)15-7-17(8-15)35-20-10-23(36-16-5-6-19-21(9-16)40-13-34-19)32-11-18(20)24(37)33-12-22(28)26(39,14-3-4-14)27(29,30)31/h5-6,9-11,13-15,17,22,38-39H,3-4,7-8,12H2,1-2H3,(H,33,37)(H2,32,35,36)/t15?,17?,22-,26?/m1/s1.

What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide?

6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide has a molecular weight of 581.64 g/mol, XLogP of 5.17, 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)-3-cyclopropyl-2,4,4,4-tetrafluoro-3-hydroxybutyl]-4-[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 90155395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).