2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide

C25H18ClFN6O3 — CID 58878306

IUPAC2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
SMILESO=C(Nc1ccc(-n2ccncc2=O)cc1F)C1c2ccccc2CN1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C25H18ClFN6O3/c26-16-5-8-21(29-12-16)31-25(36)33-14-15-3-1-2-4-18(15)23(33)24(35)30-20-7-6-17(11-19(20)27)32-10-9-28-13-22(32)34/h1-13,23H,14H2,(H,30,35)(H,29,31,36)
InChIKeyCCSPGFSBMJTJCP-UHFFFAOYSA-N
MW504.91 g/mol
LogP4.15
Rot. Bonds4

About 2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide

2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide (PubChem CID 58878306) has the molecular formula C25H18ClFN6O3 and a molecular weight of 504.91 g/mol. Its IUPAC name is 2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
PubChem CID58878306
Molecular FormulaC25H18ClFN6O3
Molecular Weight504.91 g/mol
Exact Mass504.11
IUPAC Name2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
SMILESO=C(Nc1ccc(-n2ccncc2=O)cc1F)C1c2ccccc2CN1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C25H18ClFN6O3/c26-16-5-8-21(29-12-16)31-25(36)33-14-15-3-1-2-4-18(15)23(33)24(35)30-20-7-6-17(11-19(20)27)32-10-9-28-13-22(32)34/h1-13,23H,14H2,(H,30,35)(H,29,31,36)
InChIKeyCCSPGFSBMJTJCP-UHFFFAOYSA-N
XLogP4.15
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.91
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide?
The IUPAC name of 2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide (CID 58878306) is 2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide?
The canonical SMILES for 2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide is O=C(Nc1ccc(-n2ccncc2=O)cc1F)C1c2ccccc2CN1C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of 2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide?
The InChIKey is CCSPGFSBMJTJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN6O3/c26-16-5-8-21(29-12-16)31-25(36)33-14-15-3-1-2-4-18(15)23(33)24(35)30-20-7-6-17(11-19(20)27)32-10-9-28-13-22(32)34/h1-13,23H,14H2,(H,30,35)(H,29,31,36).
What are the key properties of 2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide?
2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide has a molecular weight of 504.91 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide is sourced from PubChem (CID 58878306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).