3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal

C25H26F2N6O — CID 162546443

IUPAC3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal
SMILESC=CC(F)(F)C(C=O)(CNC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)c1ccccc1
InChIInChI=1S/C25H26F2N6O/c1-2-25(26,27)24(15-34,18-6-4-3-5-7-18)14-29-19-10-8-17(9-11-19)21-22-20-12-13-28-23(20)30-16-33(22)32-31-21/h2-7,12-13,15-17,19,28-29H,1,8-11,14H2
InChIKeyKHJNDRGUBXFIKG-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.18
Rot. Bonds8

About 3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal

3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal (PubChem CID 162546443) has the molecular formula C25H26F2N6O and a molecular weight of 464.52 g/mol. Its IUPAC name is 3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal.

Molecular Properties

Compound Name3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal
PubChem CID162546443
Molecular FormulaC25H26F2N6O
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal
SMILESC=CC(F)(F)C(C=O)(CNC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)c1ccccc1
InChIInChI=1S/C25H26F2N6O/c1-2-25(26,27)24(15-34,18-6-4-3-5-7-18)14-29-19-10-8-17(9-11-19)21-22-20-12-13-28-23(20)30-16-33(22)32-31-21/h2-7,12-13,15-17,19,28-29H,1,8-11,14H2
InChIKeyKHJNDRGUBXFIKG-UHFFFAOYSA-N
XLogP4.18
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal?
The IUPAC name of 3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal (CID 162546443) is 3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal.
What is the SMILES notation for 3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal?
The canonical SMILES for 3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal is C=CC(F)(F)C(C=O)(CNC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)c1ccccc1.
What is the InChIKey of 3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal?
The InChIKey is KHJNDRGUBXFIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O/c1-2-25(26,27)24(15-34,18-6-4-3-5-7-18)14-29-19-10-8-17(9-11-19)21-22-20-12-13-28-23(20)30-16-33(22)32-31-21/h2-7,12-13,15-17,19,28-29H,1,8-11,14H2.
What are the key properties of 3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal?
3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal has a molecular weight of 464.52 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-[[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]methyl]-2-phenylpent-4-enal is sourced from PubChem (CID 162546443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).