1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea

C20H27FN6O2 — CID 134800957

IUPAC1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea
SMILESO=C(Nc1ccccc1F)NC1CCCN(CCn2nc3n(c2=O)CCCC3)C1
InChIInChI=1S/C20H27FN6O2/c21-16-7-1-2-8-17(16)23-19(28)22-15-6-5-10-25(14-15)12-13-27-20(29)26-11-4-3-9-18(26)24-27/h1-2,7-8,15H,3-6,9-14H2,(H2,22,23,28)
InChIKeyFSJFUSJFECMVPX-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.81
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea

1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea (PubChem CID 134800957) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea
PubChem CID134800957
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea
SMILESO=C(Nc1ccccc1F)NC1CCCN(CCn2nc3n(c2=O)CCCC3)C1
InChIInChI=1S/C20H27FN6O2/c21-16-7-1-2-8-17(16)23-19(28)22-15-6-5-10-25(14-15)12-13-27-20(29)26-11-4-3-9-18(26)24-27/h1-2,7-8,15H,3-6,9-14H2,(H2,22,23,28)
InChIKeyFSJFUSJFECMVPX-UHFFFAOYSA-N
XLogP1.81
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea (CID 134800957) is 1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea is O=C(Nc1ccccc1F)NC1CCCN(CCn2nc3n(c2=O)CCCC3)C1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea?
The InChIKey is FSJFUSJFECMVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2/c21-16-7-1-2-8-17(16)23-19(28)22-15-6-5-10-25(14-15)12-13-27-20(29)26-11-4-3-9-18(26)24-27/h1-2,7-8,15H,3-6,9-14H2,(H2,22,23,28).
What are the key properties of 1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea?
1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea has a molecular weight of 402.47 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-3-yl]urea is sourced from PubChem (CID 134800957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).