2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde

C23H23F3N4O2 — CID 143499337

IUPAC2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde
SMILESCNC(CN)Cc1ccccc1C(F)(F)F.O=Cc1ccc(-c2ccnc3[nH]ccc23)o1
InChIInChI=1S/C12H8N2O2.C11H15F3N2/c15-7-8-1-2-11(16-8)9-3-5-13-12-10(9)4-6-14-12;1-16-9(7-15)6-8-4-2-3-5-10(8)11(12,13)14/h1-7H,(H,13,14);2-5,9,16H,6-7,15H2,1H3
InChIKeyAMMLSYXTCCKCIW-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.43
Rot. Bonds6

About 2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde

2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde (PubChem CID 143499337) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde
PubChem CID143499337
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde
SMILESCNC(CN)Cc1ccccc1C(F)(F)F.O=Cc1ccc(-c2ccnc3[nH]ccc23)o1
InChIInChI=1S/C12H8N2O2.C11H15F3N2/c15-7-8-1-2-11(16-8)9-3-5-13-12-10(9)4-6-14-12;1-16-9(7-15)6-8-4-2-3-5-10(8)11(12,13)14/h1-7H,(H,13,14);2-5,9,16H,6-7,15H2,1H3
InChIKeyAMMLSYXTCCKCIW-UHFFFAOYSA-N
XLogP4.43
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde?
The IUPAC name of 2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde (CID 143499337) is 2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde.
What is the SMILES notation for 2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde?
The canonical SMILES for 2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde is CNC(CN)Cc1ccccc1C(F)(F)F.O=Cc1ccc(-c2ccnc3[nH]ccc23)o1.
What is the InChIKey of 2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde?
The InChIKey is AMMLSYXTCCKCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2.C11H15F3N2/c15-7-8-1-2-11(16-8)9-3-5-13-12-10(9)4-6-14-12;1-16-9(7-15)6-8-4-2-3-5-10(8)11(12,13)14/h1-7H,(H,13,14);2-5,9,16H,6-7,15H2,1H3.
What are the key properties of 2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde?
2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde has a molecular weight of 444.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-3-[2-(trifluoromethyl)phenyl]propane-1,2-diamine;5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carbaldehyde is sourced from PubChem (CID 143499337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).