1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C20H17F3N4O2 — CID 44546838

IUPAC1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(O)C#Cc1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C20H17F3N4O2/c1-13(28)5-6-14-7-8-27-17(11-24-18(27)9-14)15-3-2-4-16(10-15)26-19(29)25-12-20(21,22)23/h2-4,7-11,13,28H,12H2,1H3,(H2,25,26,29)
InChIKeyDQSKXWYRZOKDBO-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.42
Rot. Bonds3

About 1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44546838) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44546838
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(O)C#Cc1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C20H17F3N4O2/c1-13(28)5-6-14-7-8-27-17(11-24-18(27)9-14)15-3-2-4-16(10-15)26-19(29)25-12-20(21,22)23/h2-4,7-11,13,28H,12H2,1H3,(H2,25,26,29)
InChIKeyDQSKXWYRZOKDBO-UHFFFAOYSA-N
XLogP3.42
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44546838) is 1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(O)C#Cc1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.
What is the InChIKey of 1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DQSKXWYRZOKDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-13(28)5-6-14-7-8-27-17(11-24-18(27)9-14)15-3-2-4-16(10-15)26-19(29)25-12-20(21,22)23/h2-4,7-11,13,28H,12H2,1H3,(H2,25,26,29).
What are the key properties of 1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 402.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(3-hydroxybut-1-ynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44546838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).