tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate

C26H32FN7O2 — CID 161202842

About tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate

tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate (PubChem CID 161202842) has the molecular formula C26H32FN7O2 and a molecular weight of 493.59 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate
• PubChem CID: 161202842
• Molecular Formula: C26H32FN7O2
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.26
• IUPAC Name: tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate
• SMILES: CC(C)[C@@H](Nc1nc(Nc2cncc(-n3cccn3)c2)c(C#N)cc1F)[C@H](C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H32FN7O2/c1-16(2)23(17(3)10-22(35)36-26(4,5)6)32-25-21(27)11-18(13-28)24(33-25)31-19-12-20(15-29-14-19)34-9-7-8-30-34/h7-9,11-12,14-17,23H,10H2,1-6H3,(H2,31,32,33)/t17-,23-/m1/s1
• InChIKey: UVFCHEYYEOCQTN-UZUQRXQVSA-N
• XLogP: 5.22
• TPSA: 117.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate?

The IUPAC name of tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate (CID 161202842) is tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate.

What is the SMILES notation for tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate?

The canonical SMILES for tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate is CC(C)[C@@H](Nc1nc(Nc2cncc(-n3cccn3)c2)c(C#N)cc1F)[C@H](C)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate?

The InChIKey is UVFCHEYYEOCQTN-UZUQRXQVSA-N. The full InChI is InChI=1S/C26H32FN7O2/c1-16(2)23(17(3)10-22(35)36-26(4,5)6)32-25-21(27)11-18(13-28)24(33-25)31-19-12-20(15-29-14-19)34-9-7-8-30-34/h7-9,11-12,14-17,23H,10H2,1-6H3,(H2,31,32,33)/t17-,23-/m1/s1.

What are the key properties of tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate?

tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate has a molecular weight of 493.59 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate is sourced from PubChem (CID 161202842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).