3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine

C21H20F4N4 — CID 71096432

IUPAC3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine
SMILESFc1cccc(C(F)(F)F)c1CNC1=NCC(CC2=CN=C3NC=CCC23)C=C1
InChIInChI=1S/C21H20F4N4/c22-18-5-1-4-17(21(23,24)25)16(18)12-28-19-7-6-13(10-27-19)9-14-11-29-20-15(14)3-2-8-26-20/h1-2,4-8,11,13,15H,3,9-10,12H2,(H,26,29)(H,27,28)
InChIKeyVBDNAKOTUYTJLC-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.33
Rot. Bonds4

About 3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine

3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine (PubChem CID 71096432) has the molecular formula C21H20F4N4 and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine.

Molecular Properties

Compound Name3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine
PubChem CID71096432
Molecular FormulaC21H20F4N4
Molecular Weight404.41 g/mol
Exact Mass404.16
IUPAC Name3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine
SMILESFc1cccc(C(F)(F)F)c1CNC1=NCC(CC2=CN=C3NC=CCC23)C=C1
InChIInChI=1S/C21H20F4N4/c22-18-5-1-4-17(21(23,24)25)16(18)12-28-19-7-6-13(10-27-19)9-14-11-29-20-15(14)3-2-8-26-20/h1-2,4-8,11,13,15H,3,9-10,12H2,(H,26,29)(H,27,28)
InChIKeyVBDNAKOTUYTJLC-UHFFFAOYSA-N
XLogP4.33
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine?
The IUPAC name of 3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine (CID 71096432) is 3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine.
What is the SMILES notation for 3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine?
The canonical SMILES for 3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine is Fc1cccc(C(F)(F)F)c1CNC1=NCC(CC2=CN=C3NC=CCC23)C=C1.
What is the InChIKey of 3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine?
The InChIKey is VBDNAKOTUYTJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4/c22-18-5-1-4-17(21(23,24)25)16(18)12-28-19-7-6-13(10-27-19)9-14-11-29-20-15(14)3-2-8-26-20/h1-2,4-8,11,13,15H,3,9-10,12H2,(H,26,29)(H,27,28).
What are the key properties of 3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine?
3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine has a molecular weight of 404.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine is sourced from PubChem (CID 71096432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).