N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide

C28H28ClN5O2 — CID 155807416

IUPACN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)CN4CCCCC4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C28H28ClN5O2/c1-36-26-16-21(8-9-25(26)29)28-24(20-10-12-30-13-11-20)18-34(32-28)23-7-5-6-22(17-23)31-27(35)19-33-14-3-2-4-15-33/h5-13,16-18H,2-4,14-15,19H2,1H3,(H,31,35)
InChIKeyNMBNNHQWWHRBNT-UHFFFAOYSA-N
MW502.02 g/mol
LogP5.69
Rot. Bonds7

About N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide

N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide (PubChem CID 155807416) has the molecular formula C28H28ClN5O2 and a molecular weight of 502.02 g/mol. Its IUPAC name is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide
PubChem CID155807416
Molecular FormulaC28H28ClN5O2
Molecular Weight502.02 g/mol
Exact Mass501.19
IUPAC NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)CN4CCCCC4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C28H28ClN5O2/c1-36-26-16-21(8-9-25(26)29)28-24(20-10-12-30-13-11-20)18-34(32-28)23-7-5-6-22(17-23)31-27(35)19-33-14-3-2-4-15-33/h5-13,16-18H,2-4,14-15,19H2,1H3,(H,31,35)
InChIKeyNMBNNHQWWHRBNT-UHFFFAOYSA-N
XLogP5.69
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.02
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide (CID 155807416) is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide is COc1cc(-c2nn(-c3cccc(NC(=O)CN4CCCCC4)c3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide?
The InChIKey is NMBNNHQWWHRBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2/c1-36-26-16-21(8-9-25(26)29)28-24(20-10-12-30-13-11-20)18-34(32-28)23-7-5-6-22(17-23)31-27(35)19-33-14-3-2-4-15-33/h5-13,16-18H,2-4,14-15,19H2,1H3,(H,31,35).
What are the key properties of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide?
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide has a molecular weight of 502.02 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 155807416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).