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

C27H22FN5O3 — CID 45377424

IUPAC4-[[[5-[2-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)cc(F)n1
InChIInChI=1S/C27H22FN5O3/c1-15-9-19(12-25(28)30-15)22-11-20-10-18(7-8-21(20)31-22)24-13-23(32-33(24)2)26(34)29-14-16-3-5-17(6-4-16)27(35)36/h3-13,31H,14H2,1-2H3,(H,29,34)(H,35,36)
InChIKeyACLRHOGMULWJLC-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.71
Rot. Bonds6

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

4-[[[5-[2-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 45377424) has the molecular formula C27H22FN5O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is 4-[[[5-[2-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-[2-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID45377424
Molecular FormulaC27H22FN5O3
Molecular Weight483.50 g/mol
Exact Mass483.17
IUPAC Name4-[[[5-[2-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)cc(F)n1
InChIInChI=1S/C27H22FN5O3/c1-15-9-19(12-25(28)30-15)22-11-20-10-18(7-8-21(20)31-22)24-13-23(32-33(24)2)26(34)29-14-16-3-5-17(6-4-16)27(35)36/h3-13,31H,14H2,1-2H3,(H,29,34)(H,35,36)
InChIKeyACLRHOGMULWJLC-UHFFFAOYSA-N
XLogP4.71
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.71
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-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-[2-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid (CID 45377424) is 4-[[[5-[2-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-[2-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-[2-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid is Cc1cc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)cc(F)n1.
What is the InChIKey of 4-[[[5-[2-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is ACLRHOGMULWJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3/c1-15-9-19(12-25(28)30-15)22-11-20-10-18(7-8-21(20)31-22)24-13-23(32-33(24)2)26(34)29-14-16-3-5-17(6-4-16)27(35)36/h3-13,31H,14H2,1-2H3,(H,29,34)(H,35,36).
What are the key properties of 4-[[[5-[2-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
4-[[[5-[2-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 483.50 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[2-(2-fluoro-6-methyl-4-pyridinyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45377424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).