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

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]-1-cyclopropylidenepropan-2-yl]carbamate
CID 163884767
tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate
CID 152815387
tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate
CID 134187768
tert-butyl N-[(2S)-2-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]-3-pyrazol-1-ylpropyl]carbamate
CID 163415359
tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate
CID 71617708
tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 70693139
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
tert-butyl N-[1-(4-cyano-1,2-oxazol-3-yl)ethyl]carbamate
CID 130855846
tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093
tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
CID 545704
tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate
CID 102730592
tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 118429632

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).