2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid

C22H15F2IN4O3 — CID 87903725

IUPAC2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)Nc2ccc3cn[nH]c3c2)cc(C(=O)O)c(F)c1F
InChIInChI=1S/C22H15F2IN4O3/c1-10-6-12(25)3-5-16(10)28-20-15(8-14(22(31)32)18(23)19(20)24)21(30)27-13-4-2-11-9-26-29-17(11)7-13/h2-9,28H,1H3,(H,26,29)(H,27,30)(H,31,32)
InChIKeyIXTDZWJWQZEQAK-UHFFFAOYSA-N
MW548.29 g/mol
LogP5.45
Rot. Bonds5

About 2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid

2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid (PubChem CID 87903725) has the molecular formula C22H15F2IN4O3 and a molecular weight of 548.29 g/mol. Its IUPAC name is 2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid
PubChem CID87903725
Molecular FormulaC22H15F2IN4O3
Molecular Weight548.29 g/mol
Exact Mass548.02
IUPAC Name2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)Nc2ccc3cn[nH]c3c2)cc(C(=O)O)c(F)c1F
InChIInChI=1S/C22H15F2IN4O3/c1-10-6-12(25)3-5-16(10)28-20-15(8-14(22(31)32)18(23)19(20)24)21(30)27-13-4-2-11-9-26-29-17(11)7-13/h2-9,28H,1H3,(H,26,29)(H,27,30)(H,31,32)
InChIKeyIXTDZWJWQZEQAK-UHFFFAOYSA-N
XLogP5.45
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.29
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid?
The IUPAC name of 2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid (CID 87903725) is 2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid.
What is the SMILES notation for 2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid?
The canonical SMILES for 2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)Nc2ccc3cn[nH]c3c2)cc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid?
The InChIKey is IXTDZWJWQZEQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2IN4O3/c1-10-6-12(25)3-5-16(10)28-20-15(8-14(22(31)32)18(23)19(20)24)21(30)27-13-4-2-11-9-26-29-17(11)7-13/h2-9,28H,1H3,(H,26,29)(H,27,30)(H,31,32).
What are the key properties of 2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid?
2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid has a molecular weight of 548.29 g/mol, XLogP of 5.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-(1H-indazol-6-ylcarbamoyl)-4-(4-iodo-2-methylanilino)benzoic acid is sourced from PubChem (CID 87903725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).