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

C21H19F3N4 — CID 154444101

IUPAC5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine
SMILESFC(F)(F)C1(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)C=CC=CC1
InChIInChI=1S/C21H19F3N4/c22-21(23,24)20(8-2-1-3-9-20)14-28-18-7-6-15(12-26-18)11-16-13-27-19-17(16)5-4-10-25-19/h1-8,10,12-13H,9,11,14H2,(H,25,27)(H,26,28)
InChIKeyMWPBKOIEFLGQPO-UHFFFAOYSA-N
MW384.41 g/mol
LogP5.03
Rot. Bonds5

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

5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine (PubChem CID 154444101) has the molecular formula C21H19F3N4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine
PubChem CID154444101
Molecular FormulaC21H19F3N4
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine
SMILESFC(F)(F)C1(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)C=CC=CC1
InChIInChI=1S/C21H19F3N4/c22-21(23,24)20(8-2-1-3-9-20)14-28-18-7-6-15(12-26-18)11-16-13-27-19-17(16)5-4-10-25-19/h1-8,10,12-13H,9,11,14H2,(H,25,27)(H,26,28)
InChIKeyMWPBKOIEFLGQPO-UHFFFAOYSA-N
XLogP5.03
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.41
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine?
The IUPAC name of 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine (CID 154444101) is 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine is FC(F)(F)C1(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)C=CC=CC1.
What is the InChIKey of 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine?
The InChIKey is MWPBKOIEFLGQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4/c22-21(23,24)20(8-2-1-3-9-20)14-28-18-7-6-15(12-26-18)11-16-13-27-19-17(16)5-4-10-25-19/h1-8,10,12-13H,9,11,14H2,(H,25,27)(H,26,28).
What are the key properties of 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine?
5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine has a molecular weight of 384.41 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 154444101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).