4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide

C28H26F4N4O3 — CID 66556648

IUPAC4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)cn23)ccc1C(=O)NC1(CO)CC1
InChIInChI=1S/C28H26F4N4O3/c1-17-11-18(5-6-22(17)26(38)35-27(16-37)7-8-27)24-14-34-25-23(33-10-9-28(30,31)32)13-21(15-36(24)25)39-20-4-2-3-19(29)12-20/h2-6,11-15,33,37H,7-10,16H2,1H3,(H,35,38)
InChIKeyPORXAUCCQIBOMX-UHFFFAOYSA-N
MW542.53 g/mol
LogP5.86
Rot. Bonds9

About 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide

4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide (PubChem CID 66556648) has the molecular formula C28H26F4N4O3 and a molecular weight of 542.53 g/mol. Its IUPAC name is 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide
PubChem CID66556648
Molecular FormulaC28H26F4N4O3
Molecular Weight542.53 g/mol
Exact Mass542.19
IUPAC Name4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)cn23)ccc1C(=O)NC1(CO)CC1
InChIInChI=1S/C28H26F4N4O3/c1-17-11-18(5-6-22(17)26(38)35-27(16-37)7-8-27)24-14-34-25-23(33-10-9-28(30,31)32)13-21(15-36(24)25)39-20-4-2-3-19(29)12-20/h2-6,11-15,33,37H,7-10,16H2,1H3,(H,35,38)
InChIKeyPORXAUCCQIBOMX-UHFFFAOYSA-N
XLogP5.86
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide?
The IUPAC name of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide (CID 66556648) is 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide.
What is the SMILES notation for 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide?
The canonical SMILES for 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)cn23)ccc1C(=O)NC1(CO)CC1.
What is the InChIKey of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide?
The InChIKey is PORXAUCCQIBOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O3/c1-17-11-18(5-6-22(17)26(38)35-27(16-37)7-8-27)24-14-34-25-23(33-10-9-28(30,31)32)13-21(15-36(24)25)39-20-4-2-3-19(29)12-20/h2-6,11-15,33,37H,7-10,16H2,1H3,(H,35,38).
What are the key properties of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide?
4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide has a molecular weight of 542.53 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide is sourced from PubChem (CID 66556648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).