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

C31H32FN5O4S — CID 66710286

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(S(=O)(=O)c5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C31H32FN5O4S/c32-25-6-8-27(9-7-25)42(40,41)28-13-17-37(18-14-28)31(39)24-5-10-29(34-20-24)30(38)35-26-11-15-36(16-12-26)21-23-3-1-22(19-33)2-4-23/h1-10,20,26,28H,11-18,21H2,(H,35,38)
InChIKeyWPGURWCGKIGDPP-UHFFFAOYSA-N
MW589.69 g/mol
LogP3.57
Rot. Bonds7

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

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 66710286) has the molecular formula C31H32FN5O4S and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID66710286
Molecular FormulaC31H32FN5O4S
Molecular Weight589.69 g/mol
Exact Mass589.22
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(S(=O)(=O)c5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C31H32FN5O4S/c32-25-6-8-27(9-7-25)42(40,41)28-13-17-37(18-14-28)31(39)24-5-10-29(34-20-24)30(38)35-26-11-15-36(16-12-26)21-23-3-1-22(19-33)2-4-23/h1-10,20,26,28H,11-18,21H2,(H,35,38)
InChIKeyWPGURWCGKIGDPP-UHFFFAOYSA-N
XLogP3.57
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 53.57
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)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide (CID 66710286) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(S(=O)(=O)c5ccc(F)cc5)CC4)cn3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is WPGURWCGKIGDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O4S/c32-25-6-8-27(9-7-25)42(40,41)28-13-17-37(18-14-28)31(39)24-5-10-29(34-20-24)30(38)35-26-11-15-36(16-12-26)21-23-3-1-22(19-33)2-4-23/h1-10,20,26,28H,11-18,21H2,(H,35,38).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 589.69 g/mol, XLogP of 3.57, 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)methyl]piperidin-4-yl]-5-[4-(4-fluorophenyl)sulfonylpiperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 66710286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).