(3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone

C22H22Cl2FN5O — CID 10813901

IUPAC(3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccn[nH]3)n2)CC1
InChIInChI=1S/C22H22Cl2FN5O/c23-17-5-4-15(12-18(17)24)21(31)30-10-7-22(25,8-11-30)14-26-13-16-2-1-3-19(28-16)20-6-9-27-29-20/h1-6,9,12,26H,7-8,10-11,13-14H2,(H,27,29)
InChIKeyUTIFBMOIOKNYIT-UHFFFAOYSA-N
MW462.36 g/mol
LogP4.51
Rot. Bonds6

About (3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone

(3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10813901) has the molecular formula C22H22Cl2FN5O and a molecular weight of 462.36 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10813901
Molecular FormulaC22H22Cl2FN5O
Molecular Weight462.36 g/mol
Exact Mass461.12
IUPAC Name(3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccn[nH]3)n2)CC1
InChIInChI=1S/C22H22Cl2FN5O/c23-17-5-4-15(12-18(17)24)21(31)30-10-7-22(25,8-11-30)14-26-13-16-2-1-3-19(28-16)20-6-9-27-29-20/h1-6,9,12,26H,7-8,10-11,13-14H2,(H,27,29)
InChIKeyUTIFBMOIOKNYIT-UHFFFAOYSA-N
XLogP4.51
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (CID 10813901) is (3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccn[nH]3)n2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is UTIFBMOIOKNYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O/c23-17-5-4-15(12-18(17)24)21(31)30-10-7-22(25,8-11-30)14-26-13-16-2-1-3-19(28-16)20-6-9-27-29-20/h1-6,9,12,26H,7-8,10-11,13-14H2,(H,27,29).
What are the key properties of (3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 462.36 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10813901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).