tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate

C16H23FN4O2 — CID 134187435

IUPACtert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate
SMILESCc1nc(NC(C)[C@H](C)NC(=O)OC(C)(C)C)c(F)cc1C#N
InChIInChI=1S/C16H23FN4O2/c1-9(10(2)21-15(22)23-16(4,5)6)19-14-13(17)7-12(8-18)11(3)20-14/h7,9-10H,1-6H3,(H,19,20)(H,21,22)/t9?,10-/m0/s1
InChIKeyNDWNEHRRXZYABU-AXDSSHIGSA-N
MW322.38 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate (PubChem CID 134187435) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate
PubChem CID134187435
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Nametert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate
SMILESCc1nc(NC(C)[C@H](C)NC(=O)OC(C)(C)C)c(F)cc1C#N
InChIInChI=1S/C16H23FN4O2/c1-9(10(2)21-15(22)23-16(4,5)6)19-14-13(17)7-12(8-18)11(3)20-14/h7,9-10H,1-6H3,(H,19,20)(H,21,22)/t9?,10-/m0/s1
InChIKeyNDWNEHRRXZYABU-AXDSSHIGSA-N
XLogP3.11
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate (CID 134187435) is tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate is Cc1nc(NC(C)[C@H](C)NC(=O)OC(C)(C)C)c(F)cc1C#N.
What is the InChIKey of tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate?
The InChIKey is NDWNEHRRXZYABU-AXDSSHIGSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-9(10(2)21-15(22)23-16(4,5)6)19-14-13(17)7-12(8-18)11(3)20-14/h7,9-10H,1-6H3,(H,19,20)(H,21,22)/t9?,10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate has a molecular weight of 322.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 134187435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).