5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine

C24H35F2N5O2 — CID 162616486

IUPAC5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
SMILESCOC1CCN(C2CC3C(C2)C3/C(C=C(N)c2cnc(N)c(OC(F)F)c2)=N\C(C)C)CC1
InChIInChI=1S/C24H35F2N5O2/c1-13(2)30-20(11-19(27)14-8-21(33-24(25)26)23(28)29-12-14)22-17-9-15(10-18(17)22)31-6-4-16(32-3)5-7-31/h8,11-13,15-18,22,24H,4-7,9-10,27H2,1-3H3,(H2,28,29)/b19-11?,30-20-
InChIKeyYLBYBPXRPHUIBB-IZRJDPIZSA-N
MW463.57 g/mol
LogP3.55
Rot. Bonds8

About 5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine

5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 162616486) has the molecular formula C24H35F2N5O2 and a molecular weight of 463.57 g/mol. Its IUPAC name is 5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID162616486
Molecular FormulaC24H35F2N5O2
Molecular Weight463.57 g/mol
Exact Mass463.28
IUPAC Name5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
SMILESCOC1CCN(C2CC3C(C2)C3/C(C=C(N)c2cnc(N)c(OC(F)F)c2)=N\C(C)C)CC1
InChIInChI=1S/C24H35F2N5O2/c1-13(2)30-20(11-19(27)14-8-21(33-24(25)26)23(28)29-12-14)22-17-9-15(10-18(17)22)31-6-4-16(32-3)5-7-31/h8,11-13,15-18,22,24H,4-7,9-10,27H2,1-3H3,(H2,28,29)/b19-11?,30-20-
InChIKeyYLBYBPXRPHUIBB-IZRJDPIZSA-N
XLogP3.55
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine (CID 162616486) is 5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine is COC1CCN(C2CC3C(C2)C3/C(C=C(N)c2cnc(N)c(OC(F)F)c2)=N\C(C)C)CC1.
What is the InChIKey of 5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is YLBYBPXRPHUIBB-IZRJDPIZSA-N. The full InChI is InChI=1S/C24H35F2N5O2/c1-13(2)30-20(11-19(27)14-8-21(33-24(25)26)23(28)29-12-14)22-17-9-15(10-18(17)22)31-6-4-16(32-3)5-7-31/h8,11-13,15-18,22,24H,4-7,9-10,27H2,1-3H3,(H2,28,29)/b19-11?,30-20-.
What are the key properties of 5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 463.57 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 162616486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).