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

C22H22ClF2N5O — CID 10718220

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-n3cccn3)n2)CC1
InChIInChI=1S/C22H22ClF2N5O/c23-18-13-16(5-6-19(18)24)21(31)29-11-7-22(25,8-12-29)15-26-14-17-3-1-4-20(28-17)30-10-2-9-27-30/h1-6,9-10,13,26H,7-8,11-12,14-15H2
InChIKeyWGGCKIOKOAQRNS-UHFFFAOYSA-N
MW445.90 g/mol
LogP3.79
Rot. Bonds6

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

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10718220) has the molecular formula C22H22ClF2N5O and a molecular weight of 445.90 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10718220
Molecular FormulaC22H22ClF2N5O
Molecular Weight445.90 g/mol
Exact Mass445.15
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-n3cccn3)n2)CC1
InChIInChI=1S/C22H22ClF2N5O/c23-18-13-16(5-6-19(18)24)21(31)29-11-7-22(25,8-12-29)15-26-14-17-3-1-4-20(28-17)30-10-2-9-27-30/h1-6,9-10,13,26H,7-8,11-12,14-15H2
InChIKeyWGGCKIOKOAQRNS-UHFFFAOYSA-N
XLogP3.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.79
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-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 10718220) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-n3cccn3)n2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is WGGCKIOKOAQRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O/c23-18-13-16(5-6-19(18)24)21(31)29-11-7-22(25,8-12-29)15-26-14-17-3-1-4-20(28-17)30-10-2-9-27-30/h1-6,9-10,13,26H,7-8,11-12,14-15H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 445.90 g/mol, XLogP of 3.79, 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-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10718220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).