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

C27H26F4N4O3 — CID 70817887

IUPACN-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
SMILESCCNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OC)c(F)c4)cn23)cc1C
InChIInChI=1S/C27H26F4N4O3/c1-4-32-26(36)20-7-5-17(11-16(20)2)23-14-34-25-22(33-10-9-27(29,30)31)13-19(15-35(23)25)38-18-6-8-24(37-3)21(28)12-18/h5-8,11-15,33H,4,9-10H2,1-3H3,(H,32,36)
InChIKeyDMSGJBRPLAKVDH-UHFFFAOYSA-N
MW530.52 g/mol
LogP6.36
Rot. Bonds9

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

N-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide (PubChem CID 70817887) has the molecular formula C27H26F4N4O3 and a molecular weight of 530.52 g/mol. Its IUPAC name is N-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
PubChem CID70817887
Molecular FormulaC27H26F4N4O3
Molecular Weight530.52 g/mol
Exact Mass530.19
IUPAC NameN-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
SMILESCCNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OC)c(F)c4)cn23)cc1C
InChIInChI=1S/C27H26F4N4O3/c1-4-32-26(36)20-7-5-17(11-16(20)2)23-14-34-25-22(33-10-9-27(29,30)31)13-19(15-35(23)25)38-18-6-8-24(37-3)21(28)12-18/h5-8,11-15,33H,4,9-10H2,1-3H3,(H,32,36)
InChIKeyDMSGJBRPLAKVDH-UHFFFAOYSA-N
XLogP6.36
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide?
The IUPAC name of N-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide (CID 70817887) is N-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide is CCNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OC)c(F)c4)cn23)cc1C.
What is the InChIKey of N-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide?
The InChIKey is DMSGJBRPLAKVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O3/c1-4-32-26(36)20-7-5-17(11-16(20)2)23-14-34-25-22(33-10-9-27(29,30)31)13-19(15-35(23)25)38-18-6-8-24(37-3)21(28)12-18/h5-8,11-15,33H,4,9-10H2,1-3H3,(H,32,36).
What are the key properties of N-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide?
N-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide has a molecular weight of 530.52 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 70817887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).