methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate

C23H29ClFN3O4 — CID 87603422

IUPACmethyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate
SMILESCCOc1cc(CN(c2cc(C(=O)OC)cc(Cl)n2)C2CCNCC2)cc(OCC)c1F
InChIInChI=1S/C23H29ClFN3O4/c1-4-31-18-10-15(11-19(22(18)25)32-5-2)14-28(17-6-8-26-9-7-17)21-13-16(23(29)30-3)12-20(24)27-21/h10-13,17,26H,4-9,14H2,1-3H3
InChIKeyQKLYDUUFTLDKMV-UHFFFAOYSA-N
MW465.95 g/mol
LogP4.22
Rot. Bonds9

About methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate

methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate (PubChem CID 87603422) has the molecular formula C23H29ClFN3O4 and a molecular weight of 465.95 g/mol. Its IUPAC name is methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate
PubChem CID87603422
Molecular FormulaC23H29ClFN3O4
Molecular Weight465.95 g/mol
Exact Mass465.18
IUPAC Namemethyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate
SMILESCCOc1cc(CN(c2cc(C(=O)OC)cc(Cl)n2)C2CCNCC2)cc(OCC)c1F
InChIInChI=1S/C23H29ClFN3O4/c1-4-31-18-10-15(11-19(22(18)25)32-5-2)14-28(17-6-8-26-9-7-17)21-13-16(23(29)30-3)12-20(24)27-21/h10-13,17,26H,4-9,14H2,1-3H3
InChIKeyQKLYDUUFTLDKMV-UHFFFAOYSA-N
XLogP4.22
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate (CID 87603422) is methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate is CCOc1cc(CN(c2cc(C(=O)OC)cc(Cl)n2)C2CCNCC2)cc(OCC)c1F.
What is the InChIKey of methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate?
The InChIKey is QKLYDUUFTLDKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O4/c1-4-31-18-10-15(11-19(22(18)25)32-5-2)14-28(17-6-8-26-9-7-17)21-13-16(23(29)30-3)12-20(24)27-21/h10-13,17,26H,4-9,14H2,1-3H3.
What are the key properties of methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate?
methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate has a molecular weight of 465.95 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyridine-4-carboxylate is sourced from PubChem (CID 87603422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).