ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide

C26H34F3N5O2S — CID 144624814

About ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide

ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide (PubChem CID 144624814) has the molecular formula C26H34F3N5O2S and a molecular weight of 537.65 g/mol. Its IUPAC name is ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide
• PubChem CID: 144624814
• Molecular Formula: C26H34F3N5O2S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.24
• IUPAC Name: ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide
• SMILES: CC.Cc1nc2cc(F)c(Nc3cc(NC4CCCC4F)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)cc2s1
• InChI: InChI=1S/C24H28F3N5O2S.C2H6/c1-12-30-19-7-15(26)18(8-20(19)35-12)32-22-9-17(31-16-6-4-5-14(16)25)13(10-28-22)23(33)29-11-21(27)24(2,3)34;1-2/h7-10,14,16,21,34H,4-6,11H2,1-3H3,(H,29,33)(H2,28,31,32);1-2H3/t14?,16?,21-;/m1./s1
• InChIKey: IUPNXUDPATZSMU-KJXRELFPSA-N
• XLogP: 6.05
• TPSA: 99.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide?

The IUPAC name of ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide (CID 144624814) is ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide is CC.Cc1nc2cc(F)c(Nc3cc(NC4CCCC4F)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)cc2s1.

What is the InChIKey of ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide?

The InChIKey is IUPNXUDPATZSMU-KJXRELFPSA-N. The full InChI is InChI=1S/C24H28F3N5O2S.C2H6/c1-12-30-19-7-15(26)18(8-20(19)35-12)32-22-9-17(31-16-6-4-5-14(16)25)13(10-28-22)23(33)29-11-21(27)24(2,3)34;1-2/h7-10,14,16,21,34H,4-6,11H2,1-3H3,(H,29,33)(H2,28,31,32);1-2H3/t14?,16?,21-;/m1./s1.

What are the key properties of ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide?

ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide has a molecular weight of 537.65 g/mol, XLogP of 6.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoro-2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 144624814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).