[4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid

C31H27FN4O6S — CID 174696706

IUPAC[4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)nc1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(CS(=O)O)cc3)CC2)cn1
InChIInChI=1S/C31H27FN4O6S/c32-24-6-9-26(10-7-24)42-28-12-8-25(18-34-28)35-30(38)27-11-5-23(17-33-27)31(39)36-15-13-22(14-16-36)29(37)21-3-1-20(2-4-21)19-43(40)41/h1-12,17-18,22H,13-16,19H2,(H,35,38)(H,40,41)
InChIKeyYQSPNKVRVNDQHG-UHFFFAOYSA-N
MW602.64 g/mol
LogP5.12
Rot. Bonds9

About [4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid

[4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid (PubChem CID 174696706) has the molecular formula C31H27FN4O6S and a molecular weight of 602.64 g/mol. Its IUPAC name is [4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid
PubChem CID174696706
Molecular FormulaC31H27FN4O6S
Molecular Weight602.64 g/mol
Exact Mass602.16
IUPAC Name[4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)nc1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(CS(=O)O)cc3)CC2)cn1
InChIInChI=1S/C31H27FN4O6S/c32-24-6-9-26(10-7-24)42-28-12-8-25(18-34-28)35-30(38)27-11-5-23(17-33-27)31(39)36-15-13-22(14-16-36)29(37)21-3-1-20(2-4-21)19-43(40)41/h1-12,17-18,22H,13-16,19H2,(H,35,38)(H,40,41)
InChIKeyYQSPNKVRVNDQHG-UHFFFAOYSA-N
XLogP5.12
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
CID 56651341
5-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyridine-2-carboxamide
CID 123409843
N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
CID 66710529
[4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid
CID 175280544
6-[4-(2,4-difluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyridine-3-carboxamide
CID 66710581
5-[4-fluoro-4-(4-fluorobenzoyl)piperidine-1-carbonyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyridine-2-carboxamide
CID 58073146
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyridine-3-carboxamide
CID 66710283
4-[[5-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile
CID 58073183
1,4-diazepan-1-yl-[6-(4-fluorophenoxy)-3-pyridinyl]methanone
CID 24770965
(4-methoxyphenyl)-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]methanone
CID 25475529
N-[6-(4-fluorophenoxy)-3-pyridinyl]cyclopropanecarboxamide
CID 117059029
N-[6-[4-(4-methylpiperidine-1-carbonyl)phenoxy]-3-pyridinyl]cyclohexanecarboxamide
CID 50831942

Frequently Asked Questions

What is the IUPAC name of [4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid (CID 174696706) is [4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid is O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(CS(=O)O)cc3)CC2)cn1.
What is the InChIKey of [4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid?
The InChIKey is YQSPNKVRVNDQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O6S/c32-24-6-9-26(10-7-24)42-28-12-8-25(18-34-28)35-30(38)27-11-5-23(17-33-27)31(39)36-15-13-22(14-16-36)29(37)21-3-1-20(2-4-21)19-43(40)41/h1-12,17-18,22H,13-16,19H2,(H,35,38)(H,40,41).
What are the key properties of [4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid?
[4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid has a molecular weight of 602.64 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174696706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).