tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate

C23H26ClFN4O3 — CID 169103081

IUPACtert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(-c2c(C#N)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2Cl)cc1F
InChIInChI=1S/C23H26ClFN4O3/c1-23(2,3)32-22(30)27-16-7-9-29(10-8-16)19-12-15(13-26)20(21(24)28-19)14-5-6-18(31-4)17(25)11-14/h5-6,11-12,16H,7-10H2,1-4H3,(H,27,30)
InChIKeyOKPOGIJIVGFCQE-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 169103081) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID169103081
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC Nametert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(-c2c(C#N)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2Cl)cc1F
InChIInChI=1S/C23H26ClFN4O3/c1-23(2,3)32-22(30)27-16-7-9-29(10-8-16)19-12-15(13-26)20(21(24)28-19)14-5-6-18(31-4)17(25)11-14/h5-6,11-12,16H,7-10H2,1-4H3,(H,27,30)
InChIKeyOKPOGIJIVGFCQE-UHFFFAOYSA-N
XLogP4.91
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate
CID 165141522
tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 165141473
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamate
CID 118483182
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103076
tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 171743594
tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 170121006
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435
methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate
CID 177282741
methyl 2-[4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-1-yl]acetate
CID 118483097
tert-butyl N-[(3R)-1-[2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-yl]carbamate
CID 170262177
[1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 135369462
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate (CID 169103081) is tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate is COc1ccc(-c2c(C#N)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2Cl)cc1F.
What is the InChIKey of tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is OKPOGIJIVGFCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c1-23(2,3)32-22(30)27-16-7-9-29(10-8-16)19-12-15(13-26)20(21(24)28-19)14-5-6-18(31-4)17(25)11-14/h5-6,11-12,16H,7-10H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 460.94 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 169103081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).