5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide

C26H30Cl2N6O3 — CID 68652971

IUPAC5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(C(=O)N(C)C)nc4)c(Cl)c3C)C(C)C2)ccc1Cl
InChIInChI=1S/C26H30Cl2N6O3/c1-16-14-32(19-7-8-20(27)22(12-19)37-5)10-11-33(16)23(35)15-34-17(2)24(28)25(30-34)18-6-9-21(29-13-18)26(36)31(3)4/h6-9,12-13,16H,10-11,14-15H2,1-5H3
InChIKeyXMKDXNCBSIGTTD-UHFFFAOYSA-N
MW545.47 g/mol
LogP4.01
Rot. Bonds6

About 5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide

5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 68652971) has the molecular formula C26H30Cl2N6O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is 5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID68652971
Molecular FormulaC26H30Cl2N6O3
Molecular Weight545.47 g/mol
Exact Mass544.18
IUPAC Name5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(C(=O)N(C)C)nc4)c(Cl)c3C)C(C)C2)ccc1Cl
InChIInChI=1S/C26H30Cl2N6O3/c1-16-14-32(19-7-8-20(27)22(12-19)37-5)10-11-33(16)23(35)15-34-17(2)24(28)25(30-34)18-6-9-21(29-13-18)26(36)31(3)4/h6-9,12-13,16H,10-11,14-15H2,1-5H3
InChIKeyXMKDXNCBSIGTTD-UHFFFAOYSA-N
XLogP4.01
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide (CID 68652971) is 5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide is COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(C(=O)N(C)C)nc4)c(Cl)c3C)C(C)C2)ccc1Cl.
What is the InChIKey of 5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is XMKDXNCBSIGTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N6O3/c1-16-14-32(19-7-8-20(27)22(12-19)37-5)10-11-33(16)23(35)15-34-17(2)24(28)25(30-34)18-6-9-21(29-13-18)26(36)31(3)4/h6-9,12-13,16H,10-11,14-15H2,1-5H3.
What are the key properties of 5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide?
5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 545.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 68652971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).