2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide

C26H25ClN6O — CID 175625217

IUPAC2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
SMILESCn1cc(-c2ccc(NC(=O)C(NCCC3=CCC(C#N)C=C3Cl)c3ccccc3)nc2)cn1
InChIInChI=1S/C26H25ClN6O/c1-33-17-22(16-31-33)21-9-10-24(30-15-21)32-26(34)25(20-5-3-2-4-6-20)29-12-11-19-8-7-18(14-28)13-23(19)27/h2-6,8-10,13,15-18,25,29H,7,11-12H2,1H3,(H,30,32,34)
InChIKeyDSDFXSULQMPFHF-UHFFFAOYSA-N
MW472.98 g/mol
LogP4.73
Rot. Bonds8

About 2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide

2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide (PubChem CID 175625217) has the molecular formula C26H25ClN6O and a molecular weight of 472.98 g/mol. Its IUPAC name is 2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
PubChem CID175625217
Molecular FormulaC26H25ClN6O
Molecular Weight472.98 g/mol
Exact Mass472.18
IUPAC Name2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
SMILESCn1cc(-c2ccc(NC(=O)C(NCCC3=CCC(C#N)C=C3Cl)c3ccccc3)nc2)cn1
InChIInChI=1S/C26H25ClN6O/c1-33-17-22(16-31-33)21-9-10-24(30-15-21)32-26(34)25(20-5-3-2-4-6-20)29-12-11-19-8-7-18(14-28)13-23(19)27/h2-6,8-10,13,15-18,25,29H,7,11-12H2,1H3,(H,30,32,34)
InChIKeyDSDFXSULQMPFHF-UHFFFAOYSA-N
XLogP4.73
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?
The IUPAC name of 2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide (CID 175625217) is 2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for 2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?
The canonical SMILES for 2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide is Cn1cc(-c2ccc(NC(=O)C(NCCC3=CCC(C#N)C=C3Cl)c3ccccc3)nc2)cn1.
What is the InChIKey of 2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?
The InChIKey is DSDFXSULQMPFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O/c1-33-17-22(16-31-33)21-9-10-24(30-15-21)32-26(34)25(20-5-3-2-4-6-20)29-12-11-19-8-7-18(14-28)13-23(19)27/h2-6,8-10,13,15-18,25,29H,7,11-12H2,1H3,(H,30,32,34).
What are the key properties of 2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?
2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide has a molecular weight of 472.98 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-chloro-4-cyanocyclohexa-1,5-dien-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 175625217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).