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

C31H28Cl2N4O3 — CID 68711706

IUPAC2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,3-dihydro-1H-indene-1-carboxamide
SMILESNC(=O)C1CCc2ccccc21.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C10H11NO/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;11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-4,9H,5-6H2,(H2,11,12)
InChIKeyMYCUSZPFKYGPEH-UHFFFAOYSA-N
MW575.50 g/mol
LogP6.39
Rot. Bonds5

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

2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,3-dihydro-1H-indene-1-carboxamide (PubChem CID 68711706) has the molecular formula C31H28Cl2N4O3 and a molecular weight of 575.50 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;2,3-dihydro-1H-indene-1-carboxamide.

Molecular Properties

Compound Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,3-dihydro-1H-indene-1-carboxamide
PubChem CID68711706
Molecular FormulaC31H28Cl2N4O3
Molecular Weight575.50 g/mol
Exact Mass574.15
IUPAC Name2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,3-dihydro-1H-indene-1-carboxamide
SMILESNC(=O)C1CCc2ccccc21.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C10H11NO/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;11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-4,9H,5-6H2,(H2,11,12)
InChIKeyMYCUSZPFKYGPEH-UHFFFAOYSA-N
XLogP6.39
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.50
LogP ≤ 56.39
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;2,3-dihydro-1H-indene-1-carboxamide?
The IUPAC name of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,3-dihydro-1H-indene-1-carboxamide (CID 68711706) is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,3-dihydro-1H-indene-1-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;2,3-dihydro-1H-indene-1-carboxamide?
The canonical SMILES for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,3-dihydro-1H-indene-1-carboxamide is NC(=O)C1CCc2ccccc21.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;2,3-dihydro-1H-indene-1-carboxamide?
The InChIKey is MYCUSZPFKYGPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2.C10H11NO/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;11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-4,9H,5-6H2,(H2,11,12).
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;2,3-dihydro-1H-indene-1-carboxamide?
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,3-dihydro-1H-indene-1-carboxamide has a molecular weight of 575.50 g/mol, XLogP of 6.39, 5 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;2,3-dihydro-1H-indene-1-carboxamide is sourced from PubChem (CID 68711706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).