[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone

C18H22FN5O — CID 136551235

IUPAC[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone
SMILESCn1ncc2c1CC(C(=O)N1CCN(c3cncc(F)c3)CC1)CC2
InChIInChI=1S/C18H22FN5O/c1-22-17-8-13(2-3-14(17)10-21-22)18(25)24-6-4-23(5-7-24)16-9-15(19)11-20-12-16/h9-13H,2-8H2,1H3
InChIKeyXFLKWYMYPBGZDG-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.41
Rot. Bonds2

About [4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone

[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone (PubChem CID 136551235) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is [4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone.

Molecular Properties

Compound Name[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone
PubChem CID136551235
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone
SMILESCn1ncc2c1CC(C(=O)N1CCN(c3cncc(F)c3)CC1)CC2
InChIInChI=1S/C18H22FN5O/c1-22-17-8-13(2-3-14(17)10-21-22)18(25)24-6-4-23(5-7-24)16-9-15(19)11-20-12-16/h9-13H,2-8H2,1H3
InChIKeyXFLKWYMYPBGZDG-UHFFFAOYSA-N
XLogP1.41
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone?
The IUPAC name of [4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone (CID 136551235) is [4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone.
What is the SMILES notation for [4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone?
The canonical SMILES for [4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone is Cn1ncc2c1CC(C(=O)N1CCN(c3cncc(F)c3)CC1)CC2.
What is the InChIKey of [4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone?
The InChIKey is XFLKWYMYPBGZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-22-17-8-13(2-3-14(17)10-21-22)18(25)24-6-4-23(5-7-24)16-9-15(19)11-20-12-16/h9-13H,2-8H2,1H3.
What are the key properties of [4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone?
[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone has a molecular weight of 343.41 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone is sourced from PubChem (CID 136551235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).