propan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate

C24H32FN3O6S — CID 11620430

IUPACpropan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCOc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Nc1ccc(CCS(C)(=O)=O)cc1F
InChIInChI=1S/C24H32FN3O6S/c1-16(2)33-24(29)28-12-8-18(9-13-28)34-21-7-11-26-23(22(21)32-3)27-20-6-5-17(15-19(20)25)10-14-35(4,30)31/h5-7,11,15-16,18H,8-10,12-14H2,1-4H3,(H,26,27)
InChIKeyQOEWWKIYCFCVSZ-UHFFFAOYSA-N
MW509.60 g/mol
LogP3.95
Rot. Bonds9

About propan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate

propan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 11620430) has the molecular formula C24H32FN3O6S and a molecular weight of 509.60 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID11620430
Molecular FormulaC24H32FN3O6S
Molecular Weight509.60 g/mol
Exact Mass509.20
IUPAC Namepropan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCOc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Nc1ccc(CCS(C)(=O)=O)cc1F
InChIInChI=1S/C24H32FN3O6S/c1-16(2)33-24(29)28-12-8-18(9-13-28)34-21-7-11-26-23(22(21)32-3)27-20-6-5-17(15-19(20)25)10-14-35(4,30)31/h5-7,11,15-16,18H,8-10,12-14H2,1-4H3,(H,26,27)
InChIKeyQOEWWKIYCFCVSZ-UHFFFAOYSA-N
XLogP3.95
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 11620430) is propan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate is COc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Nc1ccc(CCS(C)(=O)=O)cc1F.
What is the InChIKey of propan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is QOEWWKIYCFCVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O6S/c1-16(2)33-24(29)28-12-8-18(9-13-28)34-21-7-11-26-23(22(21)32-3)27-20-6-5-17(15-19(20)25)10-14-35(4,30)31/h5-7,11,15-16,18H,8-10,12-14H2,1-4H3,(H,26,27).
What are the key properties of propan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[2-fluoro-4-(2-methylsulfonylethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 11620430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).