4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid

C26H20FN5O3 — CID 45377423

IUPAC4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccc(F)nc3)cc2c1
InChIInChI=1S/C26H20FN5O3/c1-32-23(12-22(31-32)25(33)29-13-15-2-4-16(5-3-15)26(34)35)17-6-8-20-19(10-17)11-21(30-20)18-7-9-24(27)28-14-18/h2-12,14,30H,13H2,1H3,(H,29,33)(H,34,35)
InChIKeyPOQKRVUUGMTRAA-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.40
Rot. Bonds6

About 4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid

4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 45377423) has the molecular formula C26H20FN5O3 and a molecular weight of 469.48 g/mol. Its IUPAC name is 4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID45377423
Molecular FormulaC26H20FN5O3
Molecular Weight469.48 g/mol
Exact Mass469.16
IUPAC Name4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccc(F)nc3)cc2c1
InChIInChI=1S/C26H20FN5O3/c1-32-23(12-22(31-32)25(33)29-13-15-2-4-16(5-3-15)26(34)35)17-6-8-20-19(10-17)11-21(30-20)18-7-9-24(27)28-14-18/h2-12,14,30H,13H2,1H3,(H,29,33)(H,34,35)
InChIKeyPOQKRVUUGMTRAA-UHFFFAOYSA-N
XLogP4.40
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid (CID 45377423) is 4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid is Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccc(F)nc3)cc2c1.
What is the InChIKey of 4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is POQKRVUUGMTRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O3/c1-32-23(12-22(31-32)25(33)29-13-15-2-4-16(5-3-15)26(34)35)17-6-8-20-19(10-17)11-21(30-20)18-7-9-24(27)28-14-18/h2-12,14,30H,13H2,1H3,(H,29,33)(H,34,35).
What are the key properties of 4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 469.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[2-(6-fluoro-3-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45377423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).