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

C47H41Cl4N9O4 — CID 87544821

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

2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 87544821) has the molecular formula C47H41Cl4N9O4 and a molecular weight of 937.72 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;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone
• PubChem CID: 87544821
• Molecular Formula: C47H41Cl4N9O4
• Molecular Weight: 937.72 g/mol
• Exact Mass: 935.20
• IUPAC Name: 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone
• SMILES: O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(c2nccc3occc23)CC1
• InChI: InChI=1S/C26H24Cl2N6O2.C21H17Cl2N3O2/c27-19-1-2-21(28)18(13-19)16-34-7-6-29-24-22(34)14-17(15-31-24)26(35)33-10-8-32(9-11-33)25-20-4-12-36-23(20)3-5-30-25;22-15-5-6-18(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/h1-5,12-15H,6-11,16H2,(H,29,31);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
• InChIKey: FLFOLHBODBJBNH-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 143.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.72
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone?

The IUPAC name of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone (CID 87544821) is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone.

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;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone?

The canonical SMILES for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone is O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(c2nccc3occc23)CC1.

What is the InChIKey of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone?

The InChIKey is FLFOLHBODBJBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O2.C21H17Cl2N3O2/c27-19-1-2-21(28)18(13-19)16-34-7-6-29-24-22(34)14-17(15-31-24)26(35)33-10-8-32(9-11-33)25-20-4-12-36-23(20)3-5-30-25;22-15-5-6-18(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/h1-5,12-15H,6-11,16H2,(H,29,31);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28).

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;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone?

2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 937.72 g/mol, XLogP of 10.11, 8 rotatable bonds, 3 hydrogen bond donors, and 11 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;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 87544821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).