(2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

C27H29N5O2 — CID 159191967

IUPAC(2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
SMILESCOc1cccc([C@H](NCCc2ccc(C)cc2)C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c1
InChIInChI=1S/C27H29N5O2/c1-19-7-9-20(10-8-19)13-14-28-26(21-5-4-6-24(15-21)34-3)27(33)31-25-12-11-22(16-29-25)23-17-30-32(2)18-23/h4-12,15-18,26,28H,13-14H2,1-3H3,(H,29,31,33)/t26-/m0/s1
InChIKeyCLOXJSLAGPIHEV-SANMLTNESA-N
MW455.56 g/mol
LogP4.31
Rot. Bonds9

About (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

(2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (PubChem CID 159191967) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name(2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
PubChem CID159191967
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name(2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
SMILESCOc1cccc([C@H](NCCc2ccc(C)cc2)C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c1
InChIInChI=1S/C27H29N5O2/c1-19-7-9-20(10-8-19)13-14-28-26(21-5-4-6-24(15-21)34-3)27(33)31-25-12-11-22(16-29-25)23-17-30-32(2)18-23/h4-12,15-18,26,28H,13-14H2,1-3H3,(H,29,31,33)/t26-/m0/s1
InChIKeyCLOXJSLAGPIHEV-SANMLTNESA-N
XLogP4.31
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
The IUPAC name of (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (CID 159191967) is (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
The canonical SMILES for (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is COc1cccc([C@H](NCCc2ccc(C)cc2)C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c1.
What is the InChIKey of (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
The InChIKey is CLOXJSLAGPIHEV-SANMLTNESA-N. The full InChI is InChI=1S/C27H29N5O2/c1-19-7-9-20(10-8-19)13-14-28-26(21-5-4-6-24(15-21)34-3)27(33)31-25-12-11-22(16-29-25)23-17-30-32(2)18-23/h4-12,15-18,26,28H,13-14H2,1-3H3,(H,29,31,33)/t26-/m0/s1.
What are the key properties of (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
(2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide has a molecular weight of 455.56 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 159191967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).