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

C14H18ClFN4O3 — CID 152815387

IUPACtert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate
SMILESCC(Nc1nc(Cl)c(C#N)cc1F)[C@H](O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18ClFN4O3/c1-7(12(21)20-13(22)23-14(2,3)4)18-11-9(16)5-8(6-17)10(15)19-11/h5,7,12,21H,1-4H3,(H,18,19)(H,20,22)/t7?,12-/m0/s1
InChIKeySSGVECNXNXWTFE-LRUBCLLZSA-N
MW344.77 g/mol
LogP2.39
Rot. Bonds4

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

tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate (PubChem CID 152815387) has the molecular formula C14H18ClFN4O3 and a molecular weight of 344.77 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate
PubChem CID152815387
Molecular FormulaC14H18ClFN4O3
Molecular Weight344.77 g/mol
Exact Mass344.11
IUPAC Nametert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate
SMILESCC(Nc1nc(Cl)c(C#N)cc1F)[C@H](O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18ClFN4O3/c1-7(12(21)20-13(22)23-14(2,3)4)18-11-9(16)5-8(6-17)10(15)19-11/h5,7,12,21H,1-4H3,(H,18,19)(H,20,22)/t7?,12-/m0/s1
InChIKeySSGVECNXNXWTFE-LRUBCLLZSA-N
XLogP2.39
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate
CID 134187435
tert-butyl N-[(2S)-1-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]-1-cyclopropylidenepropan-2-yl]carbamate
CID 163884767
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate
CID 154505737
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
2-chloro-6-(cyclopropylmethylamino)-5-fluoropyridine-3-carbonitrile
CID 164663167
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 76693820
tert-butyl N-[(2S)-2-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]-3-pyrazol-1-ylpropyl]carbamate
CID 163415359
ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane
CID 144524193
tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate (CID 152815387) is tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate is CC(Nc1nc(Cl)c(C#N)cc1F)[C@H](O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate?
The InChIKey is SSGVECNXNXWTFE-LRUBCLLZSA-N. The full InChI is InChI=1S/C14H18ClFN4O3/c1-7(12(21)20-13(22)23-14(2,3)4)18-11-9(16)5-8(6-17)10(15)19-11/h5,7,12,21H,1-4H3,(H,18,19)(H,20,22)/t7?,12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate?
tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate has a molecular weight of 344.77 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate is sourced from PubChem (CID 152815387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).