N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine

C22H30F3N3 — CID 70193592

IUPACN-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine
SMILESCCN(CC(F)(F)F)C1=C2C(=CCN2C)N(C2(C)C=CC(C)=CC2C)C(C)=C1
InChIInChI=1S/C22H30F3N3/c1-7-27(14-22(23,24)25)19-13-17(4)28(18-9-11-26(6)20(18)19)21(5)10-8-15(2)12-16(21)3/h8-10,12-13,16H,7,11,14H2,1-6H3
InChIKeyMWXAZKCCXNPUGY-UHFFFAOYSA-N
MW393.50 g/mol
LogP5.04
Rot. Bonds4

About N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine

N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine (PubChem CID 70193592) has the molecular formula C22H30F3N3 and a molecular weight of 393.50 g/mol. Its IUPAC name is N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine.

Molecular Properties

Compound NameN-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine
PubChem CID70193592
Molecular FormulaC22H30F3N3
Molecular Weight393.50 g/mol
Exact Mass393.24
IUPAC NameN-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine
SMILESCCN(CC(F)(F)F)C1=C2C(=CCN2C)N(C2(C)C=CC(C)=CC2C)C(C)=C1
InChIInChI=1S/C22H30F3N3/c1-7-27(14-22(23,24)25)19-13-17(4)28(18-9-11-26(6)20(18)19)21(5)10-8-15(2)12-16(21)3/h8-10,12-13,16H,7,11,14H2,1-6H3
InChIKeyMWXAZKCCXNPUGY-UHFFFAOYSA-N
XLogP5.04
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine?
The IUPAC name of N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine (CID 70193592) is N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine.
What is the SMILES notation for N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine?
The canonical SMILES for N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine is CCN(CC(F)(F)F)C1=C2C(=CCN2C)N(C2(C)C=CC(C)=CC2C)C(C)=C1.
What is the InChIKey of N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine?
The InChIKey is MWXAZKCCXNPUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3/c1-7-27(14-22(23,24)25)19-13-17(4)28(18-9-11-26(6)20(18)19)21(5)10-8-15(2)12-16(21)3/h8-10,12-13,16H,7,11,14H2,1-6H3.
What are the key properties of N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine?
N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine has a molecular weight of 393.50 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)-4-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)-2H-pyrrolo[3,2-b]pyridin-7-amine is sourced from PubChem (CID 70193592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).