5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine

C20H18F3N5 — CID 71096125

IUPAC5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESFC(F)(F)c1ccc(CNc2ccc(CC3CNc4ncccc43)cn2)cn1
InChIInChI=1S/C20H18F3N5/c21-20(22,23)17-5-3-14(10-25-17)11-27-18-6-4-13(9-26-18)8-15-12-28-19-16(15)2-1-7-24-19/h1-7,9-10,15H,8,11-12H2,(H,24,28)(H,26,27)
InChIKeyOXCRPFGKYPMHGR-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.25
Rot. Bonds5

About 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine

5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (PubChem CID 71096125) has the molecular formula C20H18F3N5 and a molecular weight of 385.39 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
PubChem CID71096125
Molecular FormulaC20H18F3N5
Molecular Weight385.39 g/mol
Exact Mass385.15
IUPAC Name5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESFC(F)(F)c1ccc(CNc2ccc(CC3CNc4ncccc43)cn2)cn1
InChIInChI=1S/C20H18F3N5/c21-20(22,23)17-5-3-14(10-25-17)11-27-18-6-4-13(9-26-18)8-15-12-28-19-16(15)2-1-7-24-19/h1-7,9-10,15H,8,11-12H2,(H,24,28)(H,26,27)
InChIKeyOXCRPFGKYPMHGR-UHFFFAOYSA-N
XLogP4.25
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The IUPAC name of 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (CID 71096125) is 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The canonical SMILES for 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is FC(F)(F)c1ccc(CNc2ccc(CC3CNc4ncccc43)cn2)cn1.
What is the InChIKey of 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The InChIKey is OXCRPFGKYPMHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5/c21-20(22,23)17-5-3-14(10-25-17)11-27-18-6-4-13(9-26-18)8-15-12-28-19-16(15)2-1-7-24-19/h1-7,9-10,15H,8,11-12H2,(H,24,28)(H,26,27).
What are the key properties of 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine has a molecular weight of 385.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is sourced from PubChem (CID 71096125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).