1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone

C26H30N6O3 — CID 91801109

IUPAC1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone
SMILES[C-]#[N+]c1cc(-c2ccnc(Nc3cnn(CCOC)c3)c2)ccc1OCC1CCN(C(C)=O)CC1
InChIInChI=1S/C26H30N6O3/c1-19(33)31-10-7-20(8-11-31)18-35-25-5-4-21(14-24(25)27-2)22-6-9-28-26(15-22)30-23-16-29-32(17-23)12-13-34-3/h4-6,9,14-17,20H,7-8,10-13,18H2,1,3H3,(H,28,30)
InChIKeyABRPYEJYCROVEY-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.52
Rot. Bonds9

About 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone

1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone (PubChem CID 91801109) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone
PubChem CID91801109
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone
SMILES[C-]#[N+]c1cc(-c2ccnc(Nc3cnn(CCOC)c3)c2)ccc1OCC1CCN(C(C)=O)CC1
InChIInChI=1S/C26H30N6O3/c1-19(33)31-10-7-20(8-11-31)18-35-25-5-4-21(14-24(25)27-2)22-6-9-28-26(15-22)30-23-16-29-32(17-23)12-13-34-3/h4-6,9,14-17,20H,7-8,10-13,18H2,1,3H3,(H,28,30)
InChIKeyABRPYEJYCROVEY-UHFFFAOYSA-N
XLogP4.52
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US9765058, Example 2-2-10
CID 86580572
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-2-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281508
4-[[5-Chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile
CID 118549529
(3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyridin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 141488410
(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 5636860
1-[3-(2-Ethylpyrazol-3-yl)oxy-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea
CID 71603584
2-(4-tert-butyl-2-piperidin-1-ylphenoxy)-N-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]acetamide
CID 71625324
2-(4-tert-butylphenoxy)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 73347328
8-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137175178
8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 155536799
1-[4-[2-[(1-Methylpyrazol-4-yl)amino]quinazolin-8-yl]oxypiperidin-1-yl]ethanone
CID 166627221
4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 168275936

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone (CID 91801109) is 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone is [C-]#[N+]c1cc(-c2ccnc(Nc3cnn(CCOC)c3)c2)ccc1OCC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The InChIKey is ABRPYEJYCROVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-19(33)31-10-7-20(8-11-31)18-35-25-5-4-21(14-24(25)27-2)22-6-9-28-26(15-22)30-23-16-29-32(17-23)12-13-34-3/h4-6,9,14-17,20H,7-8,10-13,18H2,1,3H3,(H,28,30).
What are the key properties of 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone has a molecular weight of 474.57 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91801109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).