5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

C28H21F3N6 — CID 58086270

IUPAC5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESFC(F)(F)c1ccc(CNc2ccc(C(c3c[nH]c4ncccc34)c3c[nH]c4ncccc34)cn2)cc1
InChIInChI=1S/C28H21F3N6/c29-28(30,31)19-8-5-17(6-9-19)13-34-24-10-7-18(14-35-24)25(22-15-36-26-20(22)3-1-11-32-26)23-16-37-27-21(23)4-2-12-33-27/h1-12,14-16,25H,13H2,(H,32,36)(H,33,37)(H,34,35)
InChIKeyFCLFGKMIRNCZHQ-UHFFFAOYSA-N
MW498.51 g/mol
LogP6.65
Rot. Bonds6

About 5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (PubChem CID 58086270) has the molecular formula C28H21F3N6 and a molecular weight of 498.51 g/mol. Its IUPAC name is 5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
PubChem CID58086270
Molecular FormulaC28H21F3N6
Molecular Weight498.51 g/mol
Exact Mass498.18
IUPAC Name5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESFC(F)(F)c1ccc(CNc2ccc(C(c3c[nH]c4ncccc34)c3c[nH]c4ncccc34)cn2)cc1
InChIInChI=1S/C28H21F3N6/c29-28(30,31)19-8-5-17(6-9-19)13-34-24-10-7-18(14-35-24)25(22-15-36-26-20(22)3-1-11-32-26)23-16-37-27-21(23)4-2-12-33-27/h1-12,14-16,25H,13H2,(H,32,36)(H,33,37)(H,34,35)
InChIKeyFCLFGKMIRNCZHQ-UHFFFAOYSA-N
XLogP6.65
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The IUPAC name of 5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (CID 58086270) is 5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for 5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is FC(F)(F)c1ccc(CNc2ccc(C(c3c[nH]c4ncccc34)c3c[nH]c4ncccc34)cn2)cc1.
What is the InChIKey of 5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The InChIKey is FCLFGKMIRNCZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6/c29-28(30,31)19-8-5-17(6-9-19)13-34-24-10-7-18(14-35-24)25(22-15-36-26-20(22)3-1-11-32-26)23-16-37-27-21(23)4-2-12-33-27/h1-12,14-16,25H,13H2,(H,32,36)(H,33,37)(H,34,35).
What are the key properties of 5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine has a molecular weight of 498.51 g/mol, XLogP of 6.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 58086270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).