6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C21H20F3N3O3 — CID 89134279

IUPAC6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESC=C1C=Cc2cc(C(=O)NCC3CCCO3)[nH]c2N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O3/c1-13-4-5-14-11-18(20(28)25-12-17-3-2-10-29-17)26-19(14)27(13)15-6-8-16(9-7-15)30-21(22,23)24/h4-9,11,17,26H,1-3,10,12H2,(H,25,28)
InChIKeyJVRPZDAXCMFBAF-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.50
Rot. Bonds5

About 6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 89134279) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID89134279
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESC=C1C=Cc2cc(C(=O)NCC3CCCO3)[nH]c2N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O3/c1-13-4-5-14-11-18(20(28)25-12-17-3-2-10-29-17)26-19(14)27(13)15-6-8-16(9-7-15)30-21(22,23)24/h4-9,11,17,26H,1-3,10,12H2,(H,25,28)
InChIKeyJVRPZDAXCMFBAF-UHFFFAOYSA-N
XLogP4.50
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 89134279) is 6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is C=C1C=Cc2cc(C(=O)NCC3CCCO3)[nH]c2N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is JVRPZDAXCMFBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-13-4-5-14-11-18(20(28)25-12-17-3-2-10-29-17)26-19(14)27(13)15-6-8-16(9-7-15)30-21(22,23)24/h4-9,11,17,26H,1-3,10,12H2,(H,25,28).
What are the key properties of 6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 89134279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).