(3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

C22H23ClFN5O — CID 10622421

IUPAC(3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIInChI=1S/C22H23ClFN5O/c23-19-13-17(5-6-20(19)24)22(30)28-11-7-16(8-12-28)14-25-15-18-3-1-4-21(27-18)29-10-2-9-26-29/h1-6,9-10,13,16,25H,7-8,11-12,14-15H2
InChIKeyRGEBYWBBEQTXJC-UHFFFAOYSA-N
MW427.91 g/mol
LogP3.70
Rot. Bonds6

About (3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10622421) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10622421
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIInChI=1S/C22H23ClFN5O/c23-19-13-17(5-6-20(19)24)22(30)28-11-7-16(8-12-28)14-25-15-18-3-1-4-21(27-18)29-10-2-9-26-29/h1-6,9-10,13,16,25H,7-8,11-12,14-15H2
InChIKeyRGEBYWBBEQTXJC-UHFFFAOYSA-N
XLogP3.70
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 10622421) is (3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is RGEBYWBBEQTXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c23-19-13-17(5-6-20(19)24)22(30)28-11-7-16(8-12-28)14-25-15-18-3-1-4-21(27-18)29-10-2-9-26-29/h1-6,9-10,13,16,25H,7-8,11-12,14-15H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 427.91 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10622421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).