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

C23H30FN3O5 — CID 11590437

IUPACpropan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCOc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Nc1ccc(CCO)cc1F
InChIInChI=1S/C23H30FN3O5/c1-15(2)31-23(29)27-11-7-17(8-12-27)32-20-6-10-25-22(21(20)30-3)26-19-5-4-16(9-13-28)14-18(19)24/h4-6,10,14-15,17,28H,7-9,11-13H2,1-3H3,(H,25,26)
InChIKeyCSMAWTDRUGNYDW-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.90
Rot. Bonds8

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

propan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 11590437) has the molecular formula C23H30FN3O5 and a molecular weight of 447.51 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID11590437
Molecular FormulaC23H30FN3O5
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Namepropan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCOc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Nc1ccc(CCO)cc1F
InChIInChI=1S/C23H30FN3O5/c1-15(2)31-23(29)27-11-7-17(8-12-27)32-20-6-10-25-22(21(20)30-3)26-19-5-4-16(9-13-28)14-18(19)24/h4-6,10,14-15,17,28H,7-9,11-13H2,1-3H3,(H,25,26)
InChIKeyCSMAWTDRUGNYDW-UHFFFAOYSA-N
XLogP3.90
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 11590437) is propan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate is COc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Nc1ccc(CCO)cc1F.
What is the InChIKey of propan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is CSMAWTDRUGNYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O5/c1-15(2)31-23(29)27-11-7-17(8-12-27)32-20-6-10-25-22(21(20)30-3)26-19-5-4-16(9-13-28)14-18(19)24/h4-6,10,14-15,17,28H,7-9,11-13H2,1-3H3,(H,25,26).
What are the key properties of propan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 11590437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).