(1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol

C18H23F3N4O — CID 149294544

IUPAC(1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol
SMILESCC(C)/N=C(/C=C(N)c1cnc(N)c(C(F)(F)F)c1)C1[C@H]2CC(O)C[C@@H]12
InChIInChI=1S/C18H23F3N4O/c1-8(2)25-15(16-11-4-10(26)5-12(11)16)6-14(22)9-3-13(18(19,20)21)17(23)24-7-9/h3,6-8,10-12,16,26H,4-5,22H2,1-2H3,(H2,23,24)/b14-6?,25-15-/t10?,11-,12+,16?
InChIKeyYMOHUGRDZXDACK-QGTQLDKKSA-N
MW368.40 g/mol
LogP2.85
Rot. Bonds4

About (1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol

(1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol (PubChem CID 149294544) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is (1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol.

Molecular Properties

Compound Name(1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol
PubChem CID149294544
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name(1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol
SMILESCC(C)/N=C(/C=C(N)c1cnc(N)c(C(F)(F)F)c1)C1[C@H]2CC(O)C[C@@H]12
InChIInChI=1S/C18H23F3N4O/c1-8(2)25-15(16-11-4-10(26)5-12(11)16)6-14(22)9-3-13(18(19,20)21)17(23)24-7-9/h3,6-8,10-12,16,26H,4-5,22H2,1-2H3,(H2,23,24)/b14-6?,25-15-/t10?,11-,12+,16?
InChIKeyYMOHUGRDZXDACK-QGTQLDKKSA-N
XLogP2.85
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol?
The IUPAC name of (1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol (CID 149294544) is (1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol.
What is the SMILES notation for (1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol?
The canonical SMILES for (1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol is CC(C)/N=C(/C=C(N)c1cnc(N)c(C(F)(F)F)c1)C1[C@H]2CC(O)C[C@@H]12.
What is the InChIKey of (1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol?
The InChIKey is YMOHUGRDZXDACK-QGTQLDKKSA-N. The full InChI is InChI=1S/C18H23F3N4O/c1-8(2)25-15(16-11-4-10(26)5-12(11)16)6-14(22)9-3-13(18(19,20)21)17(23)24-7-9/h3,6-8,10-12,16,26H,4-5,22H2,1-2H3,(H2,23,24)/b14-6?,25-15-/t10?,11-,12+,16?.
What are the key properties of (1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol?
(1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol has a molecular weight of 368.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[C-[2-amino-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]ethenyl]-N-propan-2-ylcarbonimidoyl]bicyclo[3.1.0]hexan-3-ol is sourced from PubChem (CID 149294544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).