2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide

C22H23ClF2N6O2 — CID 166374049

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide
SMILESO=C(Nc1cn[nH]c1OCC(F)F)c1cccnc1N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H23ClF2N6O2/c23-16-4-1-3-15(11-16)13-30-7-9-31(10-8-30)20-17(5-2-6-26-20)21(32)28-18-12-27-29-22(18)33-14-19(24)25/h1-6,11-12,19H,7-10,13-14H2,(H,27,29)(H,28,32)
InChIKeyXVSOQNSRKYTRBU-UHFFFAOYSA-N
MW476.92 g/mol
LogP3.68
Rot. Bonds8

About 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide

2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide (PubChem CID 166374049) has the molecular formula C22H23ClF2N6O2 and a molecular weight of 476.92 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide
PubChem CID166374049
Molecular FormulaC22H23ClF2N6O2
Molecular Weight476.92 g/mol
Exact Mass476.15
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide
SMILESO=C(Nc1cn[nH]c1OCC(F)F)c1cccnc1N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H23ClF2N6O2/c23-16-4-1-3-15(11-16)13-30-7-9-31(10-8-30)20-17(5-2-6-26-20)21(32)28-18-12-27-29-22(18)33-14-19(24)25/h1-6,11-12,19H,7-10,13-14H2,(H,27,29)(H,28,32)
InChIKeyXVSOQNSRKYTRBU-UHFFFAOYSA-N
XLogP3.68
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide (CID 166374049) is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide is O=C(Nc1cn[nH]c1OCC(F)F)c1cccnc1N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide?
The InChIKey is XVSOQNSRKYTRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N6O2/c23-16-4-1-3-15(11-16)13-30-7-9-31(10-8-30)20-17(5-2-6-26-20)21(32)28-18-12-27-29-22(18)33-14-19(24)25/h1-6,11-12,19H,7-10,13-14H2,(H,27,29)(H,28,32).
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide?
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide has a molecular weight of 476.92 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2,2-difluoroethoxy)-1H-pyrazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166374049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).