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

C20H18F3N3O2 — CID 89134270

IUPAC[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESC=C1C=Cc2cc(C(=O)N3CCCC3)[nH]c2N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O2/c1-13-4-5-14-12-17(19(27)25-10-2-3-11-25)24-18(14)26(13)15-6-8-16(9-7-15)28-20(21,22)23/h4-9,12,24H,1-3,10-11H2
InChIKeyHWAVGXKSSFHGCU-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.83
Rot. Bonds3

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

[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 89134270) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID89134270
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESC=C1C=Cc2cc(C(=O)N3CCCC3)[nH]c2N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O2/c1-13-4-5-14-12-17(19(27)25-10-2-3-11-25)24-18(14)26(13)15-6-8-16(9-7-15)28-20(21,22)23/h4-9,12,24H,1-3,10-11H2
InChIKeyHWAVGXKSSFHGCU-UHFFFAOYSA-N
XLogP4.83
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone (CID 89134270) is [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone is C=C1C=Cc2cc(C(=O)N3CCCC3)[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]-pyrrolidin-1-ylmethanone?
The InChIKey is HWAVGXKSSFHGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-13-4-5-14-12-17(19(27)25-10-2-3-11-25)24-18(14)26(13)15-6-8-16(9-7-15)28-20(21,22)23/h4-9,12,24H,1-3,10-11H2.
What are the key properties of [6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
[6-methylidene-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 389.38 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 89134270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).