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

C22H19F3N4 — CID 66971248

IUPACN-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCC(c1cc(CNc2ccccn2)ccc1C(F)(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C22H19F3N4/c1-14(18-13-29-21-16(18)5-4-10-27-21)17-11-15(7-8-19(17)22(23,24)25)12-28-20-6-2-3-9-26-20/h2-11,13-14H,12H2,1H3,(H,26,28)(H,27,29)
InChIKeyRGUPGXQTNUPHOF-UHFFFAOYSA-N
MW396.42 g/mol
LogP5.74
Rot. Bonds5

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

N-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (PubChem CID 66971248) has the molecular formula C22H19F3N4 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
PubChem CID66971248
Molecular FormulaC22H19F3N4
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC NameN-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCC(c1cc(CNc2ccccn2)ccc1C(F)(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C22H19F3N4/c1-14(18-13-29-21-16(18)5-4-10-27-21)17-11-15(7-8-19(17)22(23,24)25)12-28-20-6-2-3-9-26-20/h2-11,13-14H,12H2,1H3,(H,26,28)(H,27,29)
InChIKeyRGUPGXQTNUPHOF-UHFFFAOYSA-N
XLogP5.74
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The IUPAC name of N-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (CID 66971248) is N-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for N-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for N-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is CC(c1cc(CNc2ccccn2)ccc1C(F)(F)F)c1c[nH]c2ncccc12.
What is the InChIKey of N-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The InChIKey is RGUPGXQTNUPHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4/c1-14(18-13-29-21-16(18)5-4-10-27-21)17-11-15(7-8-19(17)22(23,24)25)12-28-20-6-2-3-9-26-20/h2-11,13-14H,12H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
N-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine has a molecular weight of 396.42 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 66971248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).