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

C27H23Cl2N5O3 — CID 67091431

IUPAC2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;pyridine-4-carboxamide
SMILESNC(=O)c1ccncc1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C6H6N2O/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;7-6(9)5-1-3-8-4-2-5/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-4H,(H2,7,9)
InChIKeyFEGZZVGVPXPXQI-UHFFFAOYSA-N
MW536.42 g/mol
LogP5.37
Rot. Bonds5

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

2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;pyridine-4-carboxamide (PubChem CID 67091431) has the molecular formula C27H23Cl2N5O3 and a molecular weight of 536.42 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;pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;pyridine-4-carboxamide
PubChem CID67091431
Molecular FormulaC27H23Cl2N5O3
Molecular Weight536.42 g/mol
Exact Mass535.12
IUPAC Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;pyridine-4-carboxamide
SMILESNC(=O)c1ccncc1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C6H6N2O/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;7-6(9)5-1-3-8-4-2-5/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-4H,(H2,7,9)
InChIKeyFEGZZVGVPXPXQI-UHFFFAOYSA-N
XLogP5.37
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 55.37
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;pyridine-4-carboxamide?
The IUPAC name of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;pyridine-4-carboxamide (CID 67091431) is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;pyridine-4-carboxamide.
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;pyridine-4-carboxamide?
The canonical SMILES for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;pyridine-4-carboxamide is NC(=O)c1ccncc1.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;pyridine-4-carboxamide?
The InChIKey is FEGZZVGVPXPXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2.C6H6N2O/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;7-6(9)5-1-3-8-4-2-5/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-4H,(H2,7,9).
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;pyridine-4-carboxamide?
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;pyridine-4-carboxamide has a molecular weight of 536.42 g/mol, XLogP of 5.37, 5 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;pyridine-4-carboxamide is sourced from PubChem (CID 67091431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).