N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

C55H48F8N8O5 — CID 162003108

About N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (PubChem CID 162003108) has the molecular formula C55H48F8N8O5 and a molecular weight of 1053.02 g/mol. Its IUPAC name is N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
• PubChem CID: 162003108
• Molecular Formula: C55H48F8N8O5
• Molecular Weight: 1053.02 g/mol
• Exact Mass: 1052.36
• IUPAC Name: N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
• SMILES: Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4(C#N)CCC4)c(C)c3)n2c1.Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1
• InChI: InChI=1S/C30H27F4N5O2.C25H21F4N3O3/c1-18-4-6-21(31)13-26(18)41-22-14-24(36-11-10-30(32,33)34)27-37-15-25(39(27)16-22)20-5-7-23(19(2)12-20)28(40)38-29(17-35)8-3-9-29;1-14-3-5-17(26)10-22(14)35-18-11-20(30-8-7-25(27,28)29)23-31-12-21(32(23)13-18)16-4-6-19(24(33)34)15(2)9-16/h4-7,12-16,36H,3,8-11H2,1-2H3,(H,38,40);3-6,9-13,30H,7-8H2,1-2H3,(H,33,34)
• InChIKey: YSMBHHXNSIBTJH-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 167.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.02
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

The IUPAC name of N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (CID 162003108) is N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.

What is the SMILES notation for N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

The canonical SMILES for N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4(C#N)CCC4)c(C)c3)n2c1.Cc1ccc(F)cc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.

What is the InChIKey of N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

The InChIKey is YSMBHHXNSIBTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O2.C25H21F4N3O3/c1-18-4-6-21(31)13-26(18)41-22-14-24(36-11-10-30(32,33)34)27-37-15-25(39(27)16-22)20-5-7-23(19(2)12-20)28(40)38-29(17-35)8-3-9-29;1-14-3-5-17(26)10-22(14)35-18-11-20(30-8-7-25(27,28)29)23-31-12-21(32(23)13-18)16-4-6-19(24(33)34)15(2)9-16/h4-7,12-16,36H,3,8-11H2,1-2H3,(H,38,40);3-6,9-13,30H,7-8H2,1-2H3,(H,33,34).

What are the key properties of N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid has a molecular weight of 1053.02 g/mol, XLogP of 13.70, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclobutyl)-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 162003108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).