N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

C30H31FN6O4S — CID 58073245

IUPACN-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C30H31FN6O4S/c31-25-6-1-23(2-7-25)21-35-15-17-36(18-16-35)30(39)24-5-10-28(33-20-24)29(38)34-26-11-13-37(14-12-26)42(40,41)27-8-3-22(19-32)4-9-27/h1-10,20,26H,11-18,21H2,(H,34,38)
InChIKeyMJVVGQPISJDCKE-UHFFFAOYSA-N
MW590.68 g/mol
LogP2.63
Rot. Bonds7

About N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 58073245) has the molecular formula C30H31FN6O4S and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID58073245
Molecular FormulaC30H31FN6O4S
Molecular Weight590.68 g/mol
Exact Mass590.21
IUPAC NameN-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C30H31FN6O4S/c31-25-6-1-23(2-7-25)21-35-15-17-36(18-16-35)30(39)24-5-10-28(33-20-24)29(38)34-26-11-13-37(14-12-26)42(40,41)27-8-3-22(19-32)4-9-27/h1-10,20,26H,11-18,21H2,(H,34,38)
InChIKeyMJVVGQPISJDCKE-UHFFFAOYSA-N
XLogP2.63
TPSA126.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (CID 58073245) is N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is MJVVGQPISJDCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4S/c31-25-6-1-23(2-7-25)21-35-15-17-36(18-16-35)30(39)24-5-10-28(33-20-24)29(38)34-26-11-13-37(14-12-26)42(40,41)27-8-3-22(19-32)4-9-27/h1-10,20,26H,11-18,21H2,(H,34,38).
What are the key properties of N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 590.68 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 58073245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).