tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate

C19H24ClF3N4O2 — CID 129192478

IUPACtert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCCC(F)(F)[C@H]1N(C)c1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C19H24ClF3N4O2/c1-18(2,3)29-17(28)26(4)13-7-6-8-19(22,23)14(13)27(5)16-12(21)9-11(10-24)15(20)25-16/h9,13-14H,6-8H2,1-5H3/t13-,14-/m0/s1
InChIKeyQSWYPOVFPZAGAS-KBPBESRZSA-N
MW432.87 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate

tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate (PubChem CID 129192478) has the molecular formula C19H24ClF3N4O2 and a molecular weight of 432.87 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate
PubChem CID129192478
Molecular FormulaC19H24ClF3N4O2
Molecular Weight432.87 g/mol
Exact Mass432.15
IUPAC Nametert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCCC(F)(F)[C@H]1N(C)c1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C19H24ClF3N4O2/c1-18(2,3)29-17(28)26(4)13-7-6-8-19(22,23)14(13)27(5)16-12(21)9-11(10-24)15(20)25-16/h9,13-14H,6-8H2,1-5H3/t13-,14-/m0/s1
InChIKeyQSWYPOVFPZAGAS-KBPBESRZSA-N
XLogP4.61
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile
CID 123431756
[2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
CID 123992384
tert-butyl N-[2,2-difluoro-6-(methylamino)cyclohexyl]-N-methylcarbamate
CID 123816391
tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 87139798
tert-butyl N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-N-methylcarbamate
CID 155321924
tert-butyl N-(3,3-difluorocyclohexyl)-N-methylcarbamate
CID 154432366
tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate
CID 140608085
tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate
CID 152815387
tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]-N-methylcarbamate
CID 164585745
tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate
CID 145309740
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid
CID 154279846

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate (CID 129192478) is tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1CCCC(F)(F)[C@H]1N(C)c1nc(Cl)c(C#N)cc1F.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate?
The InChIKey is QSWYPOVFPZAGAS-KBPBESRZSA-N. The full InChI is InChI=1S/C19H24ClF3N4O2/c1-18(2,3)29-17(28)26(4)13-7-6-8-19(22,23)14(13)27(5)16-12(21)9-11(10-24)15(20)25-16/h9,13-14H,6-8H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate?
tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate has a molecular weight of 432.87 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 129192478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).