2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide

C28H25Cl2N5O3 — CID 67092088

IUPAC2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide
SMILESNC(=O)Cc1ccccn1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C7H8N2O/c22-15-5-6-18(23)14(9-15)12-26-8-7-24-20-19(26)10-13(11-25-20)16-3-1-2-4-17(16)21(27)28;8-7(10)5-6-3-1-2-4-9-6/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-4H,5H2,(H2,8,10)
InChIKeyLTFYHDBIQYAOTE-UHFFFAOYSA-N
MW550.45 g/mol
LogP5.30
Rot. Bonds6

About 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide

2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide (PubChem CID 67092088) has the molecular formula C28H25Cl2N5O3 and a molecular weight of 550.45 g/mol. Its IUPAC name is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide
PubChem CID67092088
Molecular FormulaC28H25Cl2N5O3
Molecular Weight550.45 g/mol
Exact Mass549.13
IUPAC Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide
SMILESNC(=O)Cc1ccccn1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C7H8N2O/c22-15-5-6-18(23)14(9-15)12-26-8-7-24-20-19(26)10-13(11-25-20)16-3-1-2-4-17(16)21(27)28;8-7(10)5-6-3-1-2-4-9-6/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-4H,5H2,(H2,8,10)
InChIKeyLTFYHDBIQYAOTE-UHFFFAOYSA-N
XLogP5.30
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.45
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide?
The IUPAC name of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide (CID 67092088) is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide?
The canonical SMILES for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide is NC(=O)Cc1ccccn1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.
What is the InChIKey of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide?
The InChIKey is LTFYHDBIQYAOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2.C7H8N2O/c22-15-5-6-18(23)14(9-15)12-26-8-7-24-20-19(26)10-13(11-25-20)16-3-1-2-4-17(16)21(27)28;8-7(10)5-6-3-1-2-4-9-6/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-4H,5H2,(H2,8,10).
What are the key properties of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide?
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide has a molecular weight of 550.45 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide is sourced from PubChem (CID 67092088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).