[3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone

C20H19F3N4O2 — CID 45487753

IUPAC[3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone
SMILESCc1c[nH]c2c(Nc3cccc(C(F)(F)F)c3)ncc(C(=O)N3CCOCC3)c12
InChIInChI=1S/C20H19F3N4O2/c1-12-10-24-17-16(12)15(19(28)27-5-7-29-8-6-27)11-25-18(17)26-14-4-2-3-13(9-14)20(21,22)23/h2-4,9-11,24H,5-8H2,1H3,(H,25,26)
InChIKeyGQOWRGJDUDQRIR-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.11
Rot. Bonds3

About [3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone

[3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone (PubChem CID 45487753) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is [3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone
PubChem CID45487753
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name[3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone
SMILESCc1c[nH]c2c(Nc3cccc(C(F)(F)F)c3)ncc(C(=O)N3CCOCC3)c12
InChIInChI=1S/C20H19F3N4O2/c1-12-10-24-17-16(12)15(19(28)27-5-7-29-8-6-27)11-25-18(17)26-14-4-2-3-13(9-14)20(21,22)23/h2-4,9-11,24H,5-8H2,1H3,(H,25,26)
InChIKeyGQOWRGJDUDQRIR-UHFFFAOYSA-N
XLogP4.11
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone (CID 45487753) is [3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone is Cc1c[nH]c2c(Nc3cccc(C(F)(F)F)c3)ncc(C(=O)N3CCOCC3)c12.
What is the InChIKey of [3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone?
The InChIKey is GQOWRGJDUDQRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-12-10-24-17-16(12)15(19(28)27-5-7-29-8-6-27)11-25-18(17)26-14-4-2-3-13(9-14)20(21,22)23/h2-4,9-11,24H,5-8H2,1H3,(H,25,26).
What are the key properties of [3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone?
[3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone has a molecular weight of 404.39 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-7-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 45487753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).