2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione

C23H11Cl2F2N7O3 — CID 170928987

IUPAC2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
SMILES[C-]#[N+]c1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4Cc3ccc(F)cc3F)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H11Cl2F2N7O3/c1-28-21-22(36)30-23(37)33(31-21)13-7-14(24)20(15(25)8-13)34-17-4-5-19(35)32(18(17)9-29-34)10-11-2-3-12(26)6-16(11)27/h2-9H,10H2,(H,30,36,37)
InChIKeyDKTRZFZSZZKAEX-UHFFFAOYSA-N
MW542.29 g/mol
LogP3.61
Rot. Bonds4

About 2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione (PubChem CID 170928987) has the molecular formula C23H11Cl2F2N7O3 and a molecular weight of 542.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
PubChem CID170928987
Molecular FormulaC23H11Cl2F2N7O3
Molecular Weight542.29 g/mol
Exact Mass541.03
IUPAC Name2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
SMILES[C-]#[N+]c1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4Cc3ccc(F)cc3F)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H11Cl2F2N7O3/c1-28-21-22(36)30-23(37)33(31-21)13-7-14(24)20(15(25)8-13)34-17-4-5-19(35)32(18(17)9-29-34)10-11-2-3-12(26)6-16(11)27/h2-9H,10H2,(H,30,36,37)
InChIKeyDKTRZFZSZZKAEX-UHFFFAOYSA-N
XLogP3.61
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione (CID 170928987) is 2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione is [C-]#[N+]c1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4Cc3ccc(F)cc3F)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
The InChIKey is DKTRZFZSZZKAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11Cl2F2N7O3/c1-28-21-22(36)30-23(37)33(31-21)13-7-14(24)20(15(25)8-13)34-17-4-5-19(35)32(18(17)9-29-34)10-11-2-3-12(26)6-16(11)27/h2-9H,10H2,(H,30,36,37).
What are the key properties of 2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione has a molecular weight of 542.29 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-[(2,4-difluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 170928987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).