[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone

C20H18F3N3O3 — CID 89134269

IUPAC[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone
SMILESC=C1C=Cc2cc(C(=O)N3CCOCC3)[nH]c2N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O3/c1-13-2-3-14-12-17(19(27)25-8-10-28-11-9-25)24-18(14)26(13)15-4-6-16(7-5-15)29-20(21,22)23/h2-7,12,24H,1,8-11H2
InChIKeyNTDUTWLMIDMJNE-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.06
Rot. Bonds3

About [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone

[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone (PubChem CID 89134269) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone
PubChem CID89134269
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone
SMILESC=C1C=Cc2cc(C(=O)N3CCOCC3)[nH]c2N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O3/c1-13-2-3-14-12-17(19(27)25-8-10-28-11-9-25)24-18(14)26(13)15-4-6-16(7-5-15)29-20(21,22)23/h2-7,12,24H,1,8-11H2
InChIKeyNTDUTWLMIDMJNE-UHFFFAOYSA-N
XLogP4.06
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone (CID 89134269) is [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone is C=C1C=Cc2cc(C(=O)N3CCOCC3)[nH]c2N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is NTDUTWLMIDMJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-13-2-3-14-12-17(19(27)25-8-10-28-11-9-25)24-18(14)26(13)15-4-6-16(7-5-15)29-20(21,22)23/h2-7,12,24H,1,8-11H2.
What are the key properties of [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone?
[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 405.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 89134269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).