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

C35H30Cl2N4O3 — CID 67092145

IUPAC2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,2-diphenylacetamide
SMILESNC(=O)C(c1ccccc1)c1ccccc1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C14H13NO/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;15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-10,13H,(H2,15,16)
InChIKeyJJHAKFOAALRMIK-UHFFFAOYSA-N
MW625.56 g/mol
LogP7.49
Rot. Bonds7

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

2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,2-diphenylacetamide (PubChem CID 67092145) has the molecular formula C35H30Cl2N4O3 and a molecular weight of 625.56 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;2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,2-diphenylacetamide
PubChem CID67092145
Molecular FormulaC35H30Cl2N4O3
Molecular Weight625.56 g/mol
Exact Mass624.17
IUPAC Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,2-diphenylacetamide
SMILESNC(=O)C(c1ccccc1)c1ccccc1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C14H13NO/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;15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-10,13H,(H2,15,16)
InChIKeyJJHAKFOAALRMIK-UHFFFAOYSA-N
XLogP7.49
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.56
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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;2,2-diphenylacetamide?
The IUPAC name of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,2-diphenylacetamide (CID 67092145) is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,2-diphenylacetamide.
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;2,2-diphenylacetamide?
The canonical SMILES for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,2-diphenylacetamide is NC(=O)C(c1ccccc1)c1ccccc1.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;2,2-diphenylacetamide?
The InChIKey is JJHAKFOAALRMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2.C14H13NO/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;15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-10,13H,(H2,15,16).
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;2,2-diphenylacetamide?
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,2-diphenylacetamide has a molecular weight of 625.56 g/mol, XLogP of 7.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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;2,2-diphenylacetamide is sourced from PubChem (CID 67092145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).