ethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate

C33H37F2N5O3 — CID 118960943

IUPACethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(CC#N)CC4)nc3C)n2)CC1
InChIInChI=1S/C33H37F2N5O3/c1-3-42-33(41)24-11-16-40(17-12-24)31-6-4-5-30(38-31)27-19-26(34)20-28(35)32(27)43-21-25-7-8-29(37-22(25)2)23-9-14-39(15-10-23)18-13-36/h4-8,19-20,23-24H,3,9-12,14-18,21H2,1-2H3
InChIKeySJXJYFUUQYPWFH-UHFFFAOYSA-N
MW589.69 g/mol
LogP5.79
Rot. Bonds9

About ethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 118960943) has the molecular formula C33H37F2N5O3 and a molecular weight of 589.69 g/mol. Its IUPAC name is ethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID118960943
Molecular FormulaC33H37F2N5O3
Molecular Weight589.69 g/mol
Exact Mass589.29
IUPAC Nameethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(CC#N)CC4)nc3C)n2)CC1
InChIInChI=1S/C33H37F2N5O3/c1-3-42-33(41)24-11-16-40(17-12-24)31-6-4-5-30(38-31)27-19-26(34)20-28(35)32(27)43-21-25-7-8-29(37-22(25)2)23-9-14-39(15-10-23)18-13-36/h4-8,19-20,23-24H,3,9-12,14-18,21H2,1-2H3
InChIKeySJXJYFUUQYPWFH-UHFFFAOYSA-N
XLogP5.79
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 118960943) is ethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(CC#N)CC4)nc3C)n2)CC1.
What is the InChIKey of ethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is SJXJYFUUQYPWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N5O3/c1-3-42-33(41)24-11-16-40(17-12-24)31-6-4-5-30(38-31)27-19-26(34)20-28(35)32(27)43-21-25-7-8-29(37-22(25)2)23-9-14-39(15-10-23)18-13-36/h4-8,19-20,23-24H,3,9-12,14-18,21H2,1-2H3.
What are the key properties of ethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 589.69 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 118960943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).