N-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

C20H25ClN6O2 — CID 118712304

IUPACN-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCCNC(=O)Nc1cc(N2CCN(C)CC2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIInChI=1S/C20H25ClN6O2/c1-3-22-20(29)25-18-12-17(27-9-7-26(2)8-10-27)16(13-23-18)19(28)24-15-6-4-5-14(21)11-15/h4-6,11-13H,3,7-10H2,1-2H3,(H,24,28)(H2,22,23,25,29)
InChIKeyMZIJVOUGZRTBAC-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.88
Rot. Bonds5

About N-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

N-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 118712304) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
PubChem CID118712304
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC NameN-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCCNC(=O)Nc1cc(N2CCN(C)CC2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIInChI=1S/C20H25ClN6O2/c1-3-22-20(29)25-18-12-17(27-9-7-26(2)8-10-27)16(13-23-18)19(28)24-15-6-4-5-14(21)11-15/h4-6,11-13H,3,7-10H2,1-2H3,(H,24,28)(H2,22,23,25,29)
InChIKeyMZIJVOUGZRTBAC-UHFFFAOYSA-N
XLogP2.88
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide (CID 118712304) is N-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide is CCNC(=O)Nc1cc(N2CCN(C)CC2)c(C(=O)Nc2cccc(Cl)c2)cn1.
What is the InChIKey of N-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is MZIJVOUGZRTBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2/c1-3-22-20(29)25-18-12-17(27-9-7-26(2)8-10-27)16(13-23-18)19(28)24-15-6-4-5-14(21)11-15/h4-6,11-13H,3,7-10H2,1-2H3,(H,24,28)(H2,22,23,25,29).
What are the key properties of N-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
N-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6-(ethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118712304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).