3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid

C19H18FN5O2 — CID 90216544

IUPAC3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid
SMILESCN(C)CC#CCn1nc(Nc2cnccc2C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C19H18FN5O2/c1-24(2)9-3-4-10-25-17-6-5-13(20)11-15(17)18(23-25)22-16-12-21-8-7-14(16)19(26)27/h5-8,11-12H,9-10H2,1-2H3,(H,22,23)(H,26,27)
InChIKeyUDHCUWAPGJHLSJ-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.58
Rot. Bonds5

About 3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid

3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid (PubChem CID 90216544) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is 3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid
PubChem CID90216544
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Name3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid
SMILESCN(C)CC#CCn1nc(Nc2cnccc2C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C19H18FN5O2/c1-24(2)9-3-4-10-25-17-6-5-13(20)11-15(17)18(23-25)22-16-12-21-8-7-14(16)19(26)27/h5-8,11-12H,9-10H2,1-2H3,(H,22,23)(H,26,27)
InChIKeyUDHCUWAPGJHLSJ-UHFFFAOYSA-N
XLogP2.58
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid (CID 90216544) is 3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid is CN(C)CC#CCn1nc(Nc2cnccc2C(=O)O)c2cc(F)ccc21.
What is the InChIKey of 3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid?
The InChIKey is UDHCUWAPGJHLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2/c1-24(2)9-3-4-10-25-17-6-5-13(20)11-15(17)18(23-25)22-16-12-21-8-7-14(16)19(26)27/h5-8,11-12H,9-10H2,1-2H3,(H,22,23)(H,26,27).
What are the key properties of 3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid?
3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid has a molecular weight of 367.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(dimethylamino)but-2-ynyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 90216544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).