N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide

C18H22Cl2N6O4S — CID 68579649

IUPACN-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)Nc1cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C18H22Cl2N6O4S/c1-9-14(19)15(20)16(21-9)17(28)23-11-4-6-26(7-5-11)13-8-12(22-10(2)27)24-18(25-13)31(3,29)30/h8,11,21H,4-7H2,1-3H3,(H,23,28)(H,22,24,25,27)
InChIKeyQYCSICDDOUNVFX-UHFFFAOYSA-N
MW489.39 g/mol
LogP2.18
Rot. Bonds5

About N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide

N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 68579649) has the molecular formula C18H22Cl2N6O4S and a molecular weight of 489.39 g/mol. Its IUPAC name is N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID68579649
Molecular FormulaC18H22Cl2N6O4S
Molecular Weight489.39 g/mol
Exact Mass488.08
IUPAC NameN-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)Nc1cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C18H22Cl2N6O4S/c1-9-14(19)15(20)16(21-9)17(28)23-11-4-6-26(7-5-11)13-8-12(22-10(2)27)24-18(25-13)31(3,29)30/h8,11,21H,4-7H2,1-3H3,(H,23,28)(H,22,24,25,27)
InChIKeyQYCSICDDOUNVFX-UHFFFAOYSA-N
XLogP2.18
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide (CID 68579649) is N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide is CC(=O)Nc1cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)nc(S(C)(=O)=O)n1.
What is the InChIKey of N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is QYCSICDDOUNVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6O4S/c1-9-14(19)15(20)16(21-9)17(28)23-11-4-6-26(7-5-11)13-8-12(22-10(2)27)24-18(25-13)31(3,29)30/h8,11,21H,4-7H2,1-3H3,(H,23,28)(H,22,24,25,27).
What are the key properties of N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide?
N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 489.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 68579649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).