ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

C24H32FN5O3 — CID 129023716

IUPACethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)OCC)nc1Nc1ccnc(F)c1)C(C)C
InChIInChI=1S/C24H32FN5O3/c1-5-33-24(31)18-13-19(30-10-7-16(8-11-30)14-32-4)21(22(26)15(2)3)23(29-18)28-17-6-9-27-20(25)12-17/h6,9,12-13,15-16,26H,5,7-8,10-11,14H2,1-4H3,(H,27,28,29)/b26-22+
InChIKeyNFPWOBITCYYSHF-XTCLZLMSSA-N
MW457.55 g/mol
LogP4.42
Rot. Bonds9

About ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (PubChem CID 129023716) has the molecular formula C24H32FN5O3 and a molecular weight of 457.55 g/mol. Its IUPAC name is ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
PubChem CID129023716
Molecular FormulaC24H32FN5O3
Molecular Weight457.55 g/mol
Exact Mass457.25
IUPAC Nameethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)OCC)nc1Nc1ccnc(F)c1)C(C)C
InChIInChI=1S/C24H32FN5O3/c1-5-33-24(31)18-13-19(30-10-7-16(8-11-30)14-32-4)21(22(26)15(2)3)23(29-18)28-17-6-9-27-20(25)12-17/h6,9,12-13,15-16,26H,5,7-8,10-11,14H2,1-4H3,(H,27,28,29)/b26-22+
InChIKeyNFPWOBITCYYSHF-XTCLZLMSSA-N
XLogP4.42
TPSA100.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (CID 129023716) is ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is [H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)OCC)nc1Nc1ccnc(F)c1)C(C)C.
What is the InChIKey of ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The InChIKey is NFPWOBITCYYSHF-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H32FN5O3/c1-5-33-24(31)18-13-19(30-10-7-16(8-11-30)14-32-4)21(22(26)15(2)3)23(29-18)28-17-6-9-27-20(25)12-17/h6,9,12-13,15-16,26H,5,7-8,10-11,14H2,1-4H3,(H,27,28,29)/b26-22+.
What are the key properties of ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is sourced from PubChem (CID 129023716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).