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

C23H24ClN7O — CID 164515113

IUPAC(2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
SMILESCn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(Cl)cc3)c3cnn(C)c3)nc2)cn1
InChIInChI=1S/C23H24ClN7O/c1-30-14-18(12-27-30)17-5-8-21(26-11-17)29-23(32)22(19-13-28-31(2)15-19)25-10-9-16-3-6-20(24)7-4-16/h3-8,11-15,22,25H,9-10H2,1-2H3,(H,26,29,32)/t22-/m0/s1
InChIKeyVOYCPNMDRSYGMC-QFIPXVFZSA-N
MW449.95 g/mol
LogP3.38
Rot. Bonds8

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

(2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (PubChem CID 164515113) has the molecular formula C23H24ClN7O and a molecular weight of 449.95 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
PubChem CID164515113
Molecular FormulaC23H24ClN7O
Molecular Weight449.95 g/mol
Exact Mass449.17
IUPAC Name(2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
SMILESCn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(Cl)cc3)c3cnn(C)c3)nc2)cn1
InChIInChI=1S/C23H24ClN7O/c1-30-14-18(12-27-30)17-5-8-21(26-11-17)29-23(32)22(19-13-28-31(2)15-19)25-10-9-16-3-6-20(24)7-4-16/h3-8,11-15,22,25H,9-10H2,1-2H3,(H,26,29,32)/t22-/m0/s1
InChIKeyVOYCPNMDRSYGMC-QFIPXVFZSA-N
XLogP3.38
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (CID 164515113) is (2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is Cn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(Cl)cc3)c3cnn(C)c3)nc2)cn1.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
The InChIKey is VOYCPNMDRSYGMC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24ClN7O/c1-30-14-18(12-27-30)17-5-8-21(26-11-17)29-23(32)22(19-13-28-31(2)15-19)25-10-9-16-3-6-20(24)7-4-16/h3-8,11-15,22,25H,9-10H2,1-2H3,(H,26,29,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
(2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide has a molecular weight of 449.95 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 164515113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).