2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid

C26H18F2N4O4 — CID 118138377

IUPAC2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)O)ccc3[nH]2)c1N
InChIInChI=1S/C26H18F2N4O4/c1-13-9-16(36-22-4-2-3-18(27)23(22)28)6-8-21(13)32-25(29)17(12-30-32)24(33)20-11-15-10-14(26(34)35)5-7-19(15)31-20/h2-12,31H,29H2,1H3,(H,34,35)
InChIKeyXNDJOBNKFLWXMK-UHFFFAOYSA-N
MW488.45 g/mol
LogP5.24
Rot. Bonds6

About 2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid

2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid (PubChem CID 118138377) has the molecular formula C26H18F2N4O4 and a molecular weight of 488.45 g/mol. Its IUPAC name is 2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid
PubChem CID118138377
Molecular FormulaC26H18F2N4O4
Molecular Weight488.45 g/mol
Exact Mass488.13
IUPAC Name2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)O)ccc3[nH]2)c1N
InChIInChI=1S/C26H18F2N4O4/c1-13-9-16(36-22-4-2-3-18(27)23(22)28)6-8-21(13)32-25(29)17(12-30-32)24(33)20-11-15-10-14(26(34)35)5-7-19(15)31-20/h2-12,31H,29H2,1H3,(H,34,35)
InChIKeyXNDJOBNKFLWXMK-UHFFFAOYSA-N
XLogP5.24
TPSA123.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid (CID 118138377) is 2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid is Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)O)ccc3[nH]2)c1N.
What is the InChIKey of 2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid?
The InChIKey is XNDJOBNKFLWXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O4/c1-13-9-16(36-22-4-2-3-18(27)23(22)28)6-8-21(13)32-25(29)17(12-30-32)24(33)20-11-15-10-14(26(34)35)5-7-19(15)31-20/h2-12,31H,29H2,1H3,(H,34,35).
What are the key properties of 2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid?
2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid has a molecular weight of 488.45 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 118138377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).