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

C28H26F4N4O3 — CID 66555643

IUPACN-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3c2)c(F)c1
InChIInChI=1S/C28H26F4N4O3/c1-16-11-17(3-7-21(16)27(37)35-18-4-5-18)24-14-34-26-23(33-10-9-28(30,31)32)13-20(15-36(24)26)39-25-8-6-19(38-2)12-22(25)29/h3,6-8,11-15,18,33H,4-5,9-10H2,1-2H3,(H,35,37)
InChIKeyVNNGNVHNJIANEB-UHFFFAOYSA-N
MW542.53 g/mol
LogP6.51
Rot. Bonds9

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

N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide (PubChem CID 66555643) has the molecular formula C28H26F4N4O3 and a molecular weight of 542.53 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
PubChem CID66555643
Molecular FormulaC28H26F4N4O3
Molecular Weight542.53 g/mol
Exact Mass542.19
IUPAC NameN-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3c2)c(F)c1
InChIInChI=1S/C28H26F4N4O3/c1-16-11-17(3-7-21(16)27(37)35-18-4-5-18)24-14-34-26-23(33-10-9-28(30,31)32)13-20(15-36(24)26)39-25-8-6-19(38-2)12-22(25)29/h3,6-8,11-15,18,33H,4-5,9-10H2,1-2H3,(H,35,37)
InChIKeyVNNGNVHNJIANEB-UHFFFAOYSA-N
XLogP6.51
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide (CID 66555643) is N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide is COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3c2)c(F)c1.
What is the InChIKey of N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide?
The InChIKey is VNNGNVHNJIANEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O3/c1-16-11-17(3-7-21(16)27(37)35-18-4-5-18)24-14-34-26-23(33-10-9-28(30,31)32)13-20(15-36(24)26)39-25-8-6-19(38-2)12-22(25)29/h3,6-8,11-15,18,33H,4-5,9-10H2,1-2H3,(H,35,37).
What are the key properties of N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide has a molecular weight of 542.53 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66555643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).