N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine

C22H16F3N3O2 — CID 155549929

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine
SMILESFC(F)(F)c1cccc(-c2cc3c(Nc4ccc5c(c4)OCCO5)nccc3[nH]2)c1
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)14-3-1-2-13(10-14)18-12-16-17(28-18)6-7-26-21(16)27-15-4-5-19-20(11-15)30-9-8-29-19/h1-7,10-12,28H,8-9H2,(H,26,27)
InChIKeyGTLRDPQNERNWNH-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.76
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine (PubChem CID 155549929) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine
PubChem CID155549929
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine
SMILESFC(F)(F)c1cccc(-c2cc3c(Nc4ccc5c(c4)OCCO5)nccc3[nH]2)c1
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)14-3-1-2-13(10-14)18-12-16-17(28-18)6-7-26-21(16)27-15-4-5-19-20(11-15)30-9-8-29-19/h1-7,10-12,28H,8-9H2,(H,26,27)
InChIKeyGTLRDPQNERNWNH-UHFFFAOYSA-N
XLogP5.76
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine (CID 155549929) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine is FC(F)(F)c1cccc(-c2cc3c(Nc4ccc5c(c4)OCCO5)nccc3[nH]2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine?
The InChIKey is GTLRDPQNERNWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c23-22(24,25)14-3-1-2-13(10-14)18-12-16-17(28-18)6-7-26-21(16)27-15-4-5-19-20(11-15)30-9-8-29-19/h1-7,10-12,28H,8-9H2,(H,26,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine has a molecular weight of 411.38 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine is sourced from PubChem (CID 155549929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).