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

C34H28Cl2N4O3 — CID 67092266

IUPAC2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-phenylbenzamide
SMILESNC(=O)c1ccc(-c2ccccc2)cc1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C13H11NO/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;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-9H,(H2,14,15)
InChIKeyBDEGTXHACZQRFC-UHFFFAOYSA-N
MW611.53 g/mol
LogP7.64
Rot. Bonds6

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

2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-phenylbenzamide (PubChem CID 67092266) has the molecular formula C34H28Cl2N4O3 and a molecular weight of 611.53 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;4-phenylbenzamide.

Molecular Properties

Compound Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-phenylbenzamide
PubChem CID67092266
Molecular FormulaC34H28Cl2N4O3
Molecular Weight611.53 g/mol
Exact Mass610.15
IUPAC Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-phenylbenzamide
SMILESNC(=O)c1ccc(-c2ccccc2)cc1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C13H11NO/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;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-9H,(H2,14,15)
InChIKeyBDEGTXHACZQRFC-UHFFFAOYSA-N
XLogP7.64
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.53
LogP ≤ 57.64
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;4-phenylbenzamide?
The IUPAC name of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-phenylbenzamide (CID 67092266) is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-phenylbenzamide.
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;4-phenylbenzamide?
The canonical SMILES for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-phenylbenzamide is NC(=O)c1ccc(-c2ccccc2)cc1.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;4-phenylbenzamide?
The InChIKey is BDEGTXHACZQRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2.C13H11NO/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;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-9H,(H2,14,15).
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;4-phenylbenzamide?
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-phenylbenzamide has a molecular weight of 611.53 g/mol, XLogP of 7.64, 6 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;4-phenylbenzamide is sourced from PubChem (CID 67092266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).