tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate

C20H22ClFN4O2 — CID 134187768

IUPACtert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(Nc1nc(Cl)c(C#N)cc1F)c1ccccc1
InChIInChI=1S/C20H22ClFN4O2/c1-12(24-19(27)28-20(2,3)4)16(13-8-6-5-7-9-13)25-18-15(22)10-14(11-23)17(21)26-18/h5-10,12,16H,1-4H3,(H,24,27)(H,25,26)/t12-,16?/m0/s1
InChIKeyMCXYMBVKVYAABR-HKALDPMFSA-N
MW404.87 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate (PubChem CID 134187768) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate
PubChem CID134187768
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Nametert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(Nc1nc(Cl)c(C#N)cc1F)c1ccccc1
InChIInChI=1S/C20H22ClFN4O2/c1-12(24-19(27)28-20(2,3)4)16(13-8-6-5-7-9-13)25-18-15(22)10-14(11-23)17(21)26-18/h5-10,12,16H,1-4H3,(H,24,27)(H,25,26)/t12-,16?/m0/s1
InChIKeyMCXYMBVKVYAABR-HKALDPMFSA-N
XLogP4.81
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate (CID 134187768) is tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(Nc1nc(Cl)c(C#N)cc1F)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate?
The InChIKey is MCXYMBVKVYAABR-HKALDPMFSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c1-12(24-19(27)28-20(2,3)4)16(13-8-6-5-7-9-13)25-18-15(22)10-14(11-23)17(21)26-18/h5-10,12,16H,1-4H3,(H,24,27)(H,25,26)/t12-,16?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate has a molecular weight of 404.87 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 134187768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).