2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid

C19H15F2N3O3 — CID 123781432

IUPAC2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid
SMILES[C-]#[N+]c1cccc(OC)c1Cn1nc(C)c2ccc(C(F)(F)C(=O)O)cc21
InChIInChI=1S/C19H15F2N3O3/c1-11-13-8-7-12(19(20,21)18(25)26)9-16(13)24(23-11)10-14-15(22-2)5-4-6-17(14)27-3/h4-9H,10H2,1,3H3,(H,25,26)
InChIKeyCKZAXNFVAMFFEV-UHFFFAOYSA-N
MW371.34 g/mol
LogP4.13
Rot. Bonds5

About 2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid

2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid (PubChem CID 123781432) has the molecular formula C19H15F2N3O3 and a molecular weight of 371.34 g/mol. Its IUPAC name is 2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid
PubChem CID123781432
Molecular FormulaC19H15F2N3O3
Molecular Weight371.34 g/mol
Exact Mass371.11
IUPAC Name2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid
SMILES[C-]#[N+]c1cccc(OC)c1Cn1nc(C)c2ccc(C(F)(F)C(=O)O)cc21
InChIInChI=1S/C19H15F2N3O3/c1-11-13-8-7-12(19(20,21)18(25)26)9-16(13)24(23-11)10-14-15(22-2)5-4-6-17(14)27-3/h4-9H,10H2,1,3H3,(H,25,26)
InChIKeyCKZAXNFVAMFFEV-UHFFFAOYSA-N
XLogP4.13
TPSA68.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid (CID 123781432) is 2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid is [C-]#[N+]c1cccc(OC)c1Cn1nc(C)c2ccc(C(F)(F)C(=O)O)cc21.
What is the InChIKey of 2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid?
The InChIKey is CKZAXNFVAMFFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O3/c1-11-13-8-7-12(19(20,21)18(25)26)9-16(13)24(23-11)10-14-15(22-2)5-4-6-17(14)27-3/h4-9H,10H2,1,3H3,(H,25,26).
What are the key properties of 2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid?
2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid has a molecular weight of 371.34 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[1-[(2-isocyano-6-methoxyphenyl)methyl]-3-methylindazol-6-yl]acetic acid is sourced from PubChem (CID 123781432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).