N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C28H40N6O3S — CID 175515216

IUPACN-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CCN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(N3CCN(C4CCCCC4)CC3)n2)C1(C)C
InChIInChI=1S/C28H40N6O3S/c1-21-14-16-34(28(21,2)3)26-23(11-8-15-29-26)27(35)31-38(36,37)25-13-7-12-24(30-25)33-19-17-32(18-20-33)22-9-5-4-6-10-22/h7-8,11-13,15,21-22H,4-6,9-10,14,16-20H2,1-3H3,(H,31,35)
InChIKeyCAPWWIYXMDRWAL-UHFFFAOYSA-N
MW540.73 g/mol
LogP3.67
Rot. Bonds6

About N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 175515216) has the molecular formula C28H40N6O3S and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID175515216
Molecular FormulaC28H40N6O3S
Molecular Weight540.73 g/mol
Exact Mass540.29
IUPAC NameN-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CCN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(N3CCN(C4CCCCC4)CC3)n2)C1(C)C
InChIInChI=1S/C28H40N6O3S/c1-21-14-16-34(28(21,2)3)26-23(11-8-15-29-26)27(35)31-38(36,37)25-13-7-12-24(30-25)33-19-17-32(18-20-33)22-9-5-4-6-10-22/h7-8,11-13,15,21-22H,4-6,9-10,14,16-20H2,1-3H3,(H,31,35)
InChIKeyCAPWWIYXMDRWAL-UHFFFAOYSA-N
XLogP3.67
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 175515216) is N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CCN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(N3CCN(C4CCCCC4)CC3)n2)C1(C)C.
What is the InChIKey of N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is CAPWWIYXMDRWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3S/c1-21-14-16-34(28(21,2)3)26-23(11-8-15-29-26)27(35)31-38(36,37)25-13-7-12-24(30-25)33-19-17-32(18-20-33)22-9-5-4-6-10-22/h7-8,11-13,15,21-22H,4-6,9-10,14,16-20H2,1-3H3,(H,31,35).
What are the key properties of N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 540.73 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 175515216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).