4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide

C17H16BrFN4O3 — CID 44603145

IUPAC4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide
SMILESC[C@H](O)CONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(Br)cc1F
InChIInChI=1S/C17H16BrFN4O3/c1-9(24)8-26-23-17(25)11-3-5-14-12(7-20-22-14)16(11)21-15-4-2-10(18)6-13(15)19/h2-7,9,21,24H,8H2,1H3,(H,20,22)(H,23,25)/t9-/m0/s1
InChIKeyANOLNVJFCNLIDK-VIFPVBQESA-N
MW423.24 g/mol
LogP3.25
Rot. Bonds6

About 4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide

4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide (PubChem CID 44603145) has the molecular formula C17H16BrFN4O3 and a molecular weight of 423.24 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide
PubChem CID44603145
Molecular FormulaC17H16BrFN4O3
Molecular Weight423.24 g/mol
Exact Mass422.04
IUPAC Name4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide
SMILESC[C@H](O)CONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(Br)cc1F
InChIInChI=1S/C17H16BrFN4O3/c1-9(24)8-26-23-17(25)11-3-5-14-12(7-20-22-14)16(11)21-15-4-2-10(18)6-13(15)19/h2-7,9,21,24H,8H2,1H3,(H,20,22)(H,23,25)/t9-/m0/s1
InChIKeyANOLNVJFCNLIDK-VIFPVBQESA-N
XLogP3.25
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.24
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide (CID 44603145) is 4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide is C[C@H](O)CONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide?
The InChIKey is ANOLNVJFCNLIDK-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16BrFN4O3/c1-9(24)8-26-23-17(25)11-3-5-14-12(7-20-22-14)16(11)21-15-4-2-10(18)6-13(15)19/h2-7,9,21,24H,8H2,1H3,(H,20,22)(H,23,25)/t9-/m0/s1.
What are the key properties of 4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide?
4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide has a molecular weight of 423.24 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-N-[(2S)-2-hydroxypropoxy]-1H-indazole-5-carboxamide is sourced from PubChem (CID 44603145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).