[3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium

C25H34F2N5O2+ — CID 163567024

IUPAC[3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium
SMILES[H]/N=C(/C=C([NH2+]C(C)C)C1C2CC(N3CCC(OC)C3)C3CC321)c1cnc(N=C)c(OC(F)F)c1
InChIInChI=1S/C25H33F2N5O2/c1-13(2)31-19(9-18(28)14-7-21(34-24(26)27)23(29-3)30-11-14)22-16-8-20(17-10-25(16,17)22)32-6-5-15(12-32)33-4/h7,9,11,13,15-17,20,22,24,28,31H,3,5-6,8,10,12H2,1-2,4H3/p+1/b19-9?,28-18-
InChIKeyFWBPJIYNLHCLQR-DBQFXWONSA-O
MW474.58 g/mol
LogP2.98
Rot. Bonds10

About [3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium

[3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium (PubChem CID 163567024) has the molecular formula C25H34F2N5O2+ and a molecular weight of 474.58 g/mol. Its IUPAC name is [3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium
PubChem CID163567024
Molecular FormulaC25H34F2N5O2+
Molecular Weight474.58 g/mol
Exact Mass474.27
IUPAC Name[3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium
SMILES[H]/N=C(/C=C([NH2+]C(C)C)C1C2CC(N3CCC(OC)C3)C3CC321)c1cnc(N=C)c(OC(F)F)c1
InChIInChI=1S/C25H33F2N5O2/c1-13(2)31-19(9-18(28)14-7-21(34-24(26)27)23(29-3)30-11-14)22-16-8-20(17-10-25(16,17)22)32-6-5-15(12-32)33-4/h7,9,11,13,15-17,20,22,24,28,31H,3,5-6,8,10,12H2,1-2,4H3/p+1/b19-9?,28-18-
InChIKeyFWBPJIYNLHCLQR-DBQFXWONSA-O
XLogP2.98
TPSA87.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium with MolForge

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Related Compounds

[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium
CID 163440214
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
[(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium
CID 144866296
[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium
CID 158101729
trans-(1R,2R)-2-(3-methoxypyrrolidin-1-yl)cyclohexan-1-ol
CID 103536869
5-[1-butan-2-yl-5-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 123577726
5-[3-cyclopentylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine
CID 123502491
5-[5-[(1S,5R)-3-(3-methoxypyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 118161591
5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
CID 149104013
5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine
CID 123427935
5-[1-amino-3-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
CID 153216953
5-(3-methoxypyrrolidin-1-yl)-N,2,2-trimethylcyclopentan-1-amine
CID 103532388

Frequently Asked Questions

What is the IUPAC name of [3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium?
The IUPAC name of [3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium (CID 163567024) is [3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium.
What is the SMILES notation for [3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium?
The canonical SMILES for [3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium is [H]/N=C(/C=C([NH2+]C(C)C)C1C2CC(N3CCC(OC)C3)C3CC321)c1cnc(N=C)c(OC(F)F)c1.
What is the InChIKey of [3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium?
The InChIKey is FWBPJIYNLHCLQR-DBQFXWONSA-O. The full InChI is InChI=1S/C25H33F2N5O2/c1-13(2)31-19(9-18(28)14-7-21(34-24(26)27)23(29-3)30-11-14)22-16-8-20(17-10-25(16,17)22)32-6-5-15(12-32)33-4/h7,9,11,13,15-17,20,22,24,28,31H,3,5-6,8,10,12H2,1-2,4H3/p+1/b19-9?,28-18-.
What are the key properties of [3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium?
[3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium has a molecular weight of 474.58 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium is sourced from PubChem (CID 163567024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).