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

C27H34FN7O2 — CID 159810887

IUPACtert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3-methyloctanoate
SMILESCCCC[C@@H](Nc1nc(Nc2cncc(-n3cccn3)c2)c(C#N)cc1F)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H34FN7O2/c1-6-7-9-23(18(2)12-24(36)37-27(3,4)5)33-26-22(28)13-19(15-29)25(34-26)32-20-14-21(17-30-16-20)35-11-8-10-31-35/h8,10-11,13-14,16-18,23H,6-7,9,12H2,1-5H3,(H2,32,33,34)/t18-,23-/m1/s1
InChIKeyNKZSZIQJQLRXTP-WZONZLPQSA-N
MW507.61 g/mol
LogP5.76
Rot. Bonds11

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

tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3-methyloctanoate (PubChem CID 159810887) has the molecular formula C27H34FN7O2 and a molecular weight of 507.61 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-methyloctanoate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3-methyloctanoate
PubChem CID159810887
Molecular FormulaC27H34FN7O2
Molecular Weight507.61 g/mol
Exact Mass507.28
IUPAC Nametert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3-methyloctanoate
SMILESCCCC[C@@H](Nc1nc(Nc2cncc(-n3cccn3)c2)c(C#N)cc1F)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H34FN7O2/c1-6-7-9-23(18(2)12-24(36)37-27(3,4)5)33-26-22(28)13-19(15-29)25(34-26)32-20-14-21(17-30-16-20)35-11-8-10-31-35/h8,10-11,13-14,16-18,23H,6-7,9,12H2,1-5H3,(H2,32,33,34)/t18-,23-/m1/s1
InChIKeyNKZSZIQJQLRXTP-WZONZLPQSA-N
XLogP5.76
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-methyloctanoate?
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-methyloctanoate (CID 159810887) is tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3-methyloctanoate.
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-methyloctanoate?
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-methyloctanoate is CCCC[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-methyloctanoate?
The InChIKey is NKZSZIQJQLRXTP-WZONZLPQSA-N. The full InChI is InChI=1S/C27H34FN7O2/c1-6-7-9-23(18(2)12-24(36)37-27(3,4)5)33-26-22(28)13-19(15-29)25(34-26)32-20-14-21(17-30-16-20)35-11-8-10-31-35/h8,10-11,13-14,16-18,23H,6-7,9,12H2,1-5H3,(H2,32,33,34)/t18-,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-methyloctanoate?
tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3-methyloctanoate has a molecular weight of 507.61 g/mol, XLogP of 5.76, 11 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-methyloctanoate is sourced from PubChem (CID 159810887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).