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

C22H13Cl2N7O4 — CID 170929107

IUPAC2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
SMILES[C-]#[N+]c1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4Cc3cc(C)on3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H13Cl2N7O4/c1-11-7-12(28-35-11)10-30-17-5-6-29(16(17)3-4-18(30)32)19-14(23)8-13(9-15(19)24)31-22(34)26-21(33)20(25-2)27-31/h3-9H,10H2,1H3,(H,26,33,34)
InChIKeyRYXUUDWFHLKEML-UHFFFAOYSA-N
MW510.30 g/mol
LogP3.23
Rot. Bonds4

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

2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione (PubChem CID 170929107) has the molecular formula C22H13Cl2N7O4 and a molecular weight of 510.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
PubChem CID170929107
Molecular FormulaC22H13Cl2N7O4
Molecular Weight510.30 g/mol
Exact Mass509.04
IUPAC Name2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
SMILES[C-]#[N+]c1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4Cc3cc(C)on3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H13Cl2N7O4/c1-11-7-12(28-35-11)10-30-17-5-6-29(16(17)3-4-18(30)32)19-14(23)8-13(9-15(19)24)31-22(34)26-21(33)20(25-2)27-31/h3-9H,10H2,1H3,(H,26,33,34)
InChIKeyRYXUUDWFHLKEML-UHFFFAOYSA-N
XLogP3.23
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione (CID 170929107) is 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione is [C-]#[N+]c1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4Cc3cc(C)on3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
The InChIKey is RYXUUDWFHLKEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N7O4/c1-11-7-12(28-35-11)10-30-17-5-6-29(16(17)3-4-18(30)32)19-14(23)8-13(9-15(19)24)31-22(34)26-21(33)20(25-2)27-31/h3-9H,10H2,1H3,(H,26,33,34).
What are the key properties of 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione has a molecular weight of 510.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 170929107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).