N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C31H27FN4O6S — CID 66710302

IUPACN-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)Nc4ccc(Oc5ccc(F)cc5)nc4)cn3)CC2)cc1
InChIInChI=1S/C31H27FN4O6S/c1-43(40,41)26-10-2-20(3-11-26)29(37)21-14-16-36(17-15-21)31(39)27-12-4-22(18-33-27)30(38)35-24-7-13-28(34-19-24)42-25-8-5-23(32)6-9-25/h2-13,18-19,21H,14-17H2,1H3,(H,35,38)
InChIKeyOBDUAWCDQPGNEJ-UHFFFAOYSA-N
MW602.64 g/mol
LogP4.80
Rot. Bonds8

About N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710302) has the molecular formula C31H27FN4O6S and a molecular weight of 602.64 g/mol. Its IUPAC name is N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710302
Molecular FormulaC31H27FN4O6S
Molecular Weight602.64 g/mol
Exact Mass602.16
IUPAC NameN-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)Nc4ccc(Oc5ccc(F)cc5)nc4)cn3)CC2)cc1
InChIInChI=1S/C31H27FN4O6S/c1-43(40,41)26-10-2-20(3-11-26)29(37)21-14-16-36(17-15-21)31(39)27-12-4-22(18-33-27)30(38)35-24-7-13-28(34-19-24)42-25-8-5-23(32)6-9-25/h2-13,18-19,21H,14-17H2,1H3,(H,35,38)
InChIKeyOBDUAWCDQPGNEJ-UHFFFAOYSA-N
XLogP4.80
TPSA135.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.64
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710302) is N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is CS(=O)(=O)c1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)Nc4ccc(Oc5ccc(F)cc5)nc4)cn3)CC2)cc1.
What is the InChIKey of N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is OBDUAWCDQPGNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O6S/c1-43(40,41)26-10-2-20(3-11-26)29(37)21-14-16-36(17-15-21)31(39)27-12-4-22(18-33-27)30(38)35-24-7-13-28(34-19-24)42-25-8-5-23(32)6-9-25/h2-13,18-19,21H,14-17H2,1H3,(H,35,38).
What are the key properties of N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 602.64 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).