4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid

C99H116F9N7O20 — CID 157199239

About 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid

4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid (PubChem CID 157199239) has the molecular formula C99H116F9N7O20 and a molecular weight of 1895.03 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid
• PubChem CID: 157199239
• Molecular Formula: C99H116F9N7O20
• Molecular Weight: 1895.03 g/mol
• Exact Mass: 1893.81
• IUPAC Name: 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid
• SMILES: CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(C)(O)CN)c1.CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(O)(CCC(=O)c2ccc(OCCO)c(OC3CC3)c2)C(F)(F)F)c1.CC(C)(N)c1cc(-c2ccc(F)cc2)nc(C(O)(CCC(=O)c2ccc(OCCO)c(OC3CC3)c2)C(F)(F)F)c1.O=C(O)c1ccc(OCCO)c(OC2CC2)c1
• InChI: InChI=1S/C35H40F4N2O7.C30H32F4N2O5.C22H30FN3O3.C12H14O5/c1-32(2,3)48-31(44)41-33(4,5)23-19-26(21-6-9-24(36)10-7-21)40-30(20-23)34(45,35(37,38)39)15-14-27(43)22-8-13-28(46-17-16-42)29(18-22)47-25-11-12-25;1-28(2,35)20-16-23(18-3-6-21(31)7-4-18)36-27(17-20)29(39,30(32,33)34)12-11-24(38)19-5-10-25(40-14-13-37)26(15-19)41-22-8-9-22;1-20(2,3)29-19(27)26-21(4,5)15-11-17(14-7-9-16(23)10-8-14)25-18(12-15)22(6,28)13-24;13-5-6-16-10-4-1-8(12(14)15)7-11(10)17-9-2-3-9/h6-10,13,18-20,25,42,45H,11-12,14-17H2,1-5H3,(H,41,44);3-7,10,15-17,22,37,39H,8-9,11-14,35H2,1-2H3;7-12,28H,13,24H2,1-6H3,(H,26,27);1,4,7,9,13H,2-3,5-6H2,(H,14,15)
• InChIKey: AQPLMKAHCGVKOB-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 415.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1895.03
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid?

The IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid (CID 157199239) is 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid.

What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid?

The canonical SMILES for 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid is CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(C)(O)CN)c1.CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(O)(CCC(=O)c2ccc(OCCO)c(OC3CC3)c2)C(F)(F)F)c1.CC(C)(N)c1cc(-c2ccc(F)cc2)nc(C(O)(CCC(=O)c2ccc(OCCO)c(OC3CC3)c2)C(F)(F)F)c1.O=C(O)c1ccc(OCCO)c(OC2CC2)c1.

What is the InChIKey of 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid?

The InChIKey is AQPLMKAHCGVKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F4N2O7.C30H32F4N2O5.C22H30FN3O3.C12H14O5/c1-32(2,3)48-31(44)41-33(4,5)23-19-26(21-6-9-24(36)10-7-21)40-30(20-23)34(45,35(37,38)39)15-14-27(43)22-8-13-28(46-17-16-42)29(18-22)47-25-11-12-25;1-28(2,35)20-16-23(18-3-6-21(31)7-4-18)36-27(17-20)29(39,30(32,33)34)12-11-24(38)19-5-10-25(40-14-13-37)26(15-19)41-22-8-9-22;1-20(2,3)29-19(27)26-21(4,5)15-11-17(14-7-9-16(23)10-8-14)25-18(12-15)22(6,28)13-24;13-5-6-16-10-4-1-8(12(14)15)7-11(10)17-9-2-3-9/h6-10,13,18-20,25,42,45H,11-12,14-17H2,1-5H3,(H,41,44);3-7,10,15-17,22,37,39H,8-9,11-14,35H2,1-2H3;7-12,28H,13,24H2,1-6H3,(H,26,27);1,4,7,9,13H,2-3,5-6H2,(H,14,15).

What are the key properties of 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid?

4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid has a molecular weight of 1895.03 g/mol, XLogP of 17.49, 36 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;3-cyclopropyloxy-4-(2-hydroxyethoxy)benzoic acid is sourced from PubChem (CID 157199239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).