3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione

C20H14ClF3N4O3 — CID 10366534

IUPAC3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H14ClF3N4O3/c21-13-7-10(20(22,23)24)8-26-16(13)15-14(18(30)27-19(15)31)12-9-28(5-2-6-29)17-11(12)3-1-4-25-17/h1,3-4,7-9,29H,2,5-6H2,(H,27,30,31)
InChIKeyWFTBLYUVDBPJAV-UHFFFAOYSA-N
MW450.80 g/mol
LogP3.05
Rot. Bonds5

About 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione

3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione (PubChem CID 10366534) has the molecular formula C20H14ClF3N4O3 and a molecular weight of 450.80 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
PubChem CID10366534
Molecular FormulaC20H14ClF3N4O3
Molecular Weight450.80 g/mol
Exact Mass450.07
IUPAC Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H14ClF3N4O3/c21-13-7-10(20(22,23)24)8-26-16(13)15-14(18(30)27-19(15)31)12-9-28(5-2-6-29)17-11(12)3-1-4-25-17/h1,3-4,7-9,29H,2,5-6H2,(H,27,30,31)
InChIKeyWFTBLYUVDBPJAV-UHFFFAOYSA-N
XLogP3.05
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.80
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione (CID 10366534) is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
The InChIKey is WFTBLYUVDBPJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O3/c21-13-7-10(20(22,23)24)8-26-16(13)15-14(18(30)27-19(15)31)12-9-28(5-2-6-29)17-11(12)3-1-4-25-17/h1,3-4,7-9,29H,2,5-6H2,(H,27,30,31).
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione has a molecular weight of 450.80 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 10366534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).