ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate

C18H25ClFN3O4 — CID 58440334

IUPACethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C18H25ClFN3O4/c1-5-26-16(24)11-9-21-15(19)8-14(11)22-13-6-7-23(10-12(13)20)17(25)27-18(2,3)4/h8-9,12-13H,5-7,10H2,1-4H3,(H,21,22)/t12-,13+/m1/s1
InChIKeySPJIILQUPHFZAG-OLZOCXBDSA-N
MW401.87 g/mol
LogP3.67
Rot. Bonds4

About ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate

ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 58440334) has the molecular formula C18H25ClFN3O4 and a molecular weight of 401.87 g/mol. Its IUPAC name is ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID58440334
Molecular FormulaC18H25ClFN3O4
Molecular Weight401.87 g/mol
Exact Mass401.15
IUPAC Nameethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C18H25ClFN3O4/c1-5-26-16(24)11-9-21-15(19)8-14(11)22-13-6-7-23(10-12(13)20)17(25)27-18(2,3)4/h8-9,12-13H,5-7,10H2,1-4H3,(H,21,22)/t12-,13+/m1/s1
InChIKeySPJIILQUPHFZAG-OLZOCXBDSA-N
XLogP3.67
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate (CID 58440334) is ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F.
What is the InChIKey of ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is SPJIILQUPHFZAG-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H25ClFN3O4/c1-5-26-16(24)11-9-21-15(19)8-14(11)22-13-6-7-23(10-12(13)20)17(25)27-18(2,3)4/h8-9,12-13H,5-7,10H2,1-4H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate?
ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 401.87 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58440334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).