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

C23H24FN5O2 — CID 171743594

IUPACtert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILES[C-]#[N+]c1ccc(-c2cc(C#N)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)n2)cc1F
InChIInChI=1S/C23H24FN5O2/c1-23(2,3)31-22(30)27-17-7-9-29(10-8-17)21-12-15(14-25)11-20(28-21)16-5-6-19(26-4)18(24)13-16/h5-6,11-13,17H,7-10H2,1-3H3,(H,27,30)
InChIKeyDVGPVXXVAOBNAW-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.80
Rot. Bonds3

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

tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 171743594) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID171743594
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Nametert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILES[C-]#[N+]c1ccc(-c2cc(C#N)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)n2)cc1F
InChIInChI=1S/C23H24FN5O2/c1-23(2,3)31-22(30)27-17-7-9-29(10-8-17)21-12-15(14-25)11-20(28-21)16-5-6-19(26-4)18(24)13-16/h5-6,11-13,17H,7-10H2,1-3H3,(H,27,30)
InChIKeyDVGPVXXVAOBNAW-UHFFFAOYSA-N
XLogP4.80
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 169103081
tert-butyl N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]carbamate
CID 50986487
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504568
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435
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-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810
methyl 7-[4-[2-(3-fluoro-4-isocyanophenyl)-4-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-2-phenylmethoxyphenoxy]heptanoate
CID 177282587
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamate
CID 118483182
tert-butyl N-[1-[6-(2-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate
CID 11949675
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
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate (CID 171743594) is tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate is [C-]#[N+]c1ccc(-c2cc(C#N)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)n2)cc1F.
What is the InChIKey of tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is DVGPVXXVAOBNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-23(2,3)31-22(30)27-17-7-9-29(10-8-17)21-12-15(14-25)11-20(28-21)16-5-6-19(26-4)18(24)13-16/h5-6,11-13,17H,7-10H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 421.48 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 171743594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).