4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

C19H21F3N4O3 — CID 142436050

IUPAC4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCCNc1cc(Nc2cc(OC)c(OC)c(OC)c2)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C19H21F3N4O3/c1-5-23-12-8-15(26-18-16(12)11(9-24-18)19(20,21)22)25-10-6-13(27-2)17(29-4)14(7-10)28-3/h6-9H,5H2,1-4H3,(H3,23,24,25,26)
InChIKeySWIYNBAPSMALAY-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.78
Rot. Bonds7

About 4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (PubChem CID 142436050) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.

Molecular Properties

Compound Name4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
PubChem CID142436050
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCCNc1cc(Nc2cc(OC)c(OC)c(OC)c2)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C19H21F3N4O3/c1-5-23-12-8-15(26-18-16(12)11(9-24-18)19(20,21)22)25-10-6-13(27-2)17(29-4)14(7-10)28-3/h6-9H,5H2,1-4H3,(H3,23,24,25,26)
InChIKeySWIYNBAPSMALAY-UHFFFAOYSA-N
XLogP4.78
TPSA80.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The IUPAC name of 4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (CID 142436050) is 4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.
What is the SMILES notation for 4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The canonical SMILES for 4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is CCNc1cc(Nc2cc(OC)c(OC)c(OC)c2)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of 4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The InChIKey is SWIYNBAPSMALAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-5-23-12-8-15(26-18-16(12)11(9-24-18)19(20,21)22)25-10-6-13(27-2)17(29-4)14(7-10)28-3/h6-9H,5H2,1-4H3,(H3,23,24,25,26).
What are the key properties of 4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine has a molecular weight of 410.40 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-3-(trifluoromethyl)-6-N-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is sourced from PubChem (CID 142436050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).