2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone

C21H18N4O2 — CID 59374339

IUPAC2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone
SMILESO=C(c1cccnc1Oc1ccc(Nc2ccccn2)cc1)N1CC=CC1
InChIInChI=1S/C21H18N4O2/c26-21(25-14-3-4-15-25)18-6-5-13-23-20(18)27-17-10-8-16(9-11-17)24-19-7-1-2-12-22-19/h1-13H,14-15H2,(H,22,24)
InChIKeyRSVXVQYOXHXHSY-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.02
Rot. Bonds5

About 2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone

2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone (PubChem CID 59374339) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone.

Molecular Properties

Compound Name2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone
PubChem CID59374339
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone
SMILESO=C(c1cccnc1Oc1ccc(Nc2ccccn2)cc1)N1CC=CC1
InChIInChI=1S/C21H18N4O2/c26-21(25-14-3-4-15-25)18-6-5-13-23-20(18)27-17-10-8-16(9-11-17)24-19-7-1-2-12-22-19/h1-13H,14-15H2,(H,22,24)
InChIKeyRSVXVQYOXHXHSY-UHFFFAOYSA-N
XLogP4.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone?
The IUPAC name of 2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone (CID 59374339) is 2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone.
What is the SMILES notation for 2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone?
The canonical SMILES for 2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone is O=C(c1cccnc1Oc1ccc(Nc2ccccn2)cc1)N1CC=CC1.
What is the InChIKey of 2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone?
The InChIKey is RSVXVQYOXHXHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c26-21(25-14-3-4-15-25)18-6-5-13-23-20(18)27-17-10-8-16(9-11-17)24-19-7-1-2-12-22-19/h1-13H,14-15H2,(H,22,24).
What are the key properties of 2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone?
2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone has a molecular weight of 358.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydropyrrol-1-yl-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]methanone is sourced from PubChem (CID 59374339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).