2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine

C26H35F2N7O2 — CID 138576609

IUPAC2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine
SMILESC=C/C=C(/OC1CCNCC1(F)F)C(C)(C#N)/N=C(/N=C)Nc1ccc(C2CCN(C)CC2)c(OC)n1
InChIInChI=1S/C26H35F2N7O2/c1-6-7-20(37-21-10-13-31-17-26(21,27)28)25(2,16-29)34-24(30-3)33-22-9-8-19(23(32-22)36-5)18-11-14-35(4)15-12-18/h6-9,18,21,31H,1,3,10-15,17H2,2,4-5H3,(H,32,33,34)/b20-7+
InChIKeyIYCUAYCAXBHEKS-IFRROFPPSA-N
MW515.61 g/mol
LogP3.73
Rot. Bonds8

About 2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine

2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine (PubChem CID 138576609) has the molecular formula C26H35F2N7O2 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine.

Molecular Properties

Compound Name2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine
PubChem CID138576609
Molecular FormulaC26H35F2N7O2
Molecular Weight515.61 g/mol
Exact Mass515.28
IUPAC Name2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine
SMILESC=C/C=C(/OC1CCNCC1(F)F)C(C)(C#N)/N=C(/N=C)Nc1ccc(C2CCN(C)CC2)c(OC)n1
InChIInChI=1S/C26H35F2N7O2/c1-6-7-20(37-21-10-13-31-17-26(21,27)28)25(2,16-29)34-24(30-3)33-22-9-8-19(23(32-22)36-5)18-11-14-35(4)15-12-18/h6-9,18,21,31H,1,3,10-15,17H2,2,4-5H3,(H,32,33,34)/b20-7+
InChIKeyIYCUAYCAXBHEKS-IFRROFPPSA-N
XLogP3.73
TPSA107.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine?
The IUPAC name of 2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine (CID 138576609) is 2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine.
What is the SMILES notation for 2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine?
The canonical SMILES for 2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine is C=C/C=C(/OC1CCNCC1(F)F)C(C)(C#N)/N=C(/N=C)Nc1ccc(C2CCN(C)CC2)c(OC)n1.
What is the InChIKey of 2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine?
The InChIKey is IYCUAYCAXBHEKS-IFRROFPPSA-N. The full InChI is InChI=1S/C26H35F2N7O2/c1-6-7-20(37-21-10-13-31-17-26(21,27)28)25(2,16-29)34-24(30-3)33-22-9-8-19(23(32-22)36-5)18-11-14-35(4)15-12-18/h6-9,18,21,31H,1,3,10-15,17H2,2,4-5H3,(H,32,33,34)/b20-7+.
What are the key properties of 2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine?
2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine has a molecular weight of 515.61 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-2-cyano-3-(3,3-difluoropiperidin-4-yl)oxyhexa-3,5-dien-2-yl]-1-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-methylideneguanidine is sourced from PubChem (CID 138576609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).