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

C25H24ClN5O — CID 139425995

IUPAC(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
SMILESCn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(Cl)cc3)c3ccccc3)nc2)cn1
InChIInChI=1S/C25H24ClN5O/c1-31-17-21(16-29-31)20-9-12-23(28-15-20)30-25(32)24(19-5-3-2-4-6-19)27-14-13-18-7-10-22(26)11-8-18/h2-12,15-17,24,27H,13-14H2,1H3,(H,28,30,32)/t24-/m0/s1
InChIKeyWWQZCHJGFYPERC-DEOSSOPVSA-N
MW445.95 g/mol
LogP4.65
Rot. Bonds8

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

(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide (PubChem CID 139425995) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
PubChem CID139425995
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
SMILESCn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(Cl)cc3)c3ccccc3)nc2)cn1
InChIInChI=1S/C25H24ClN5O/c1-31-17-21(16-29-31)20-9-12-23(28-15-20)30-25(32)24(19-5-3-2-4-6-19)27-14-13-18-7-10-22(26)11-8-18/h2-12,15-17,24,27H,13-14H2,1H3,(H,28,30,32)/t24-/m0/s1
InChIKeyWWQZCHJGFYPERC-DEOSSOPVSA-N
XLogP4.65
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide (CID 139425995) is (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide is Cn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(Cl)cc3)c3ccccc3)nc2)cn1.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?
The InChIKey is WWQZCHJGFYPERC-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24ClN5O/c1-31-17-21(16-29-31)20-9-12-23(28-15-20)30-25(32)24(19-5-3-2-4-6-19)27-14-13-18-7-10-22(26)11-8-18/h2-12,15-17,24,27H,13-14H2,1H3,(H,28,30,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?
(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide has a molecular weight of 445.95 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 139425995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).