5-[1-amino-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine

C23H31F2N5O2 — CID 162616424

IUPAC5-[1-amino-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
SMILESCC(C)/N=C(/C=C(N)c1cnc(N)c(OC(F)F)c1)C1C2CC(N3CC4CC3CO4)CC21
InChIInChI=1S/C23H31F2N5O2/c1-11(2)29-19(7-18(26)12-3-20(32-23(24)25)22(27)28-8-12)21-16-5-13(6-17(16)21)30-9-15-4-14(30)10-31-15/h3,7-8,11,13-17,21,23H,4-6,9-10,26H2,1-2H3,(H2,27,28)/b18-7?,29-19-
InChIKeyPAKIVNFNBUDENI-DTXVXCGQSA-N
MW447.53 g/mol
LogP2.91
Rot. Bonds7

About 5-[1-amino-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine

5-[1-amino-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 162616424) has the molecular formula C23H31F2N5O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 5-[1-amino-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID162616424
Molecular FormulaC23H31F2N5O2
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name5-[1-amino-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
SMILESCC(C)/N=C(/C=C(N)c1cnc(N)c(OC(F)F)c1)C1C2CC(N3CC4CC3CO4)CC21
InChIInChI=1S/C23H31F2N5O2/c1-11(2)29-19(7-18(26)12-3-20(32-23(24)25)22(27)28-8-12)21-16-5-13(6-17(16)21)30-9-15-4-14(30)10-31-15/h3,7-8,11,13-17,21,23H,4-6,9-10,26H2,1-2H3,(H2,27,28)/b18-7?,29-19-
InChIKeyPAKIVNFNBUDENI-DTXVXCGQSA-N
XLogP2.91
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.91
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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine (CID 162616424) is 5-[1-amino-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine is CC(C)/N=C(/C=C(N)c1cnc(N)c(OC(F)F)c1)C1C2CC(N3CC4CC3CO4)CC21.
What is the InChIKey of 5-[1-amino-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is PAKIVNFNBUDENI-DTXVXCGQSA-N. The full InChI is InChI=1S/C23H31F2N5O2/c1-11(2)29-19(7-18(26)12-3-20(32-23(24)25)22(27)28-8-12)21-16-5-13(6-17(16)21)30-9-15-4-14(30)10-31-15/h3,7-8,11,13-17,21,23H,4-6,9-10,26H2,1-2H3,(H2,27,28)/b18-7?,29-19-.
What are the key properties of 5-[1-amino-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine?
5-[1-amino-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 447.53 g/mol, XLogP of 2.91, 7 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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 162616424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).