3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide

C27H26N6O2 — CID 141482485

IUPAC3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3cnn(CC#N)c3)c2)cc1
InChIInChI=1S/C27H26N6O2/c1-19-8-10-21(11-9-19)16-30-27(34)23-6-3-5-22(15-23)20(2)35-25-7-4-13-29-26(25)32-24-17-31-33(18-24)14-12-28/h3-11,13,15,17-18,20H,14,16H2,1-2H3,(H,29,32)(H,30,34)
InChIKeyFKWGNNSFTDYKJA-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.92
Rot. Bonds9

About 3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide

3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 141482485) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID141482485
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3cnn(CC#N)c3)c2)cc1
InChIInChI=1S/C27H26N6O2/c1-19-8-10-21(11-9-19)16-30-27(34)23-6-3-5-22(15-23)20(2)35-25-7-4-13-29-26(25)32-24-17-31-33(18-24)14-12-28/h3-11,13,15,17-18,20H,14,16H2,1-2H3,(H,29,32)(H,30,34)
InChIKeyFKWGNNSFTDYKJA-UHFFFAOYSA-N
XLogP4.92
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide (CID 141482485) is 3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3cnn(CC#N)c3)c2)cc1.
What is the InChIKey of 3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is FKWGNNSFTDYKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-19-8-10-21(11-9-19)16-30-27(34)23-6-3-5-22(15-23)20(2)35-25-7-4-13-29-26(25)32-24-17-31-33(18-24)14-12-28/h3-11,13,15,17-18,20H,14,16H2,1-2H3,(H,29,32)(H,30,34).
What are the key properties of 3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 466.55 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-3-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 141482485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).