4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride

C65H72Cl2F7N5O13 — CID 157053007

About 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride

4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride (PubChem CID 157053007) has the molecular formula C65H72Cl2F7N5O13 and a molecular weight of 1335.20 g/mol. Its IUPAC name is 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride
• PubChem CID: 157053007
• Molecular Formula: C65H72Cl2F7N5O13
• Molecular Weight: 1335.20 g/mol
• Exact Mass: 1333.44
• IUPAC Name: 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride
• SMILES: CC(CF)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(N)CF)cc(-c3ccc(F)cc3)n2)ccc1OC[C@@H](C)O.COc1cc(C(=O)O)ccc1OC[C@@H](C)O.Cl
• InChI: InChI=1S/C29H34F2N2O5.C25H23ClF5N3O3.C11H14O5.ClH/c1-18(34)16-38-25-10-7-20(13-26(25)37-4)24(35)11-12-29(3,36)27-15-21(28(2,32)17-30)14-23(33-27)19-5-8-22(31)9-6-19;1-23(13-27,34-22(35)37-12-15-5-3-2-4-6-15)17-10-20(16-7-8-19(28)18(26)9-16)33-21(11-17)24(36,14-32)25(29,30)31;1-7(12)6-16-9-4-3-8(11(13)14)5-10(9)15-2;/h5-10,13-15,18,34,36H,11-12,16-17,32H2,1-4H3;2-11,36H,12-14,32H2,1H3,(H,34,35);3-5,7,12H,6H2,1-2H3,(H,13,14);1H/t18-,28?,29?;;7-;/m1.1./s1
• InChIKey: PATIDIBFSIYUAR-ZBVBCORSSA-N
• XLogP: 11.61
• TPSA: 288.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1335.20
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride?

The IUPAC name of 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride (CID 157053007) is 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride.

What is the SMILES notation for 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride?

The canonical SMILES for 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride is CC(CF)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(N)CF)cc(-c3ccc(F)cc3)n2)ccc1OC[C@@H](C)O.COc1cc(C(=O)O)ccc1OC[C@@H](C)O.Cl.

What is the InChIKey of 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride?

The InChIKey is PATIDIBFSIYUAR-ZBVBCORSSA-N. The full InChI is InChI=1S/C29H34F2N2O5.C25H23ClF5N3O3.C11H14O5.ClH/c1-18(34)16-38-25-10-7-20(13-26(25)37-4)24(35)11-12-29(3,36)27-15-21(28(2,32)17-30)14-23(33-27)19-5-8-22(31)9-6-19;1-23(13-27,34-22(35)37-12-15-5-3-2-4-6-15)17-10-20(16-7-8-19(28)18(26)9-16)33-21(11-17)24(36,14-32)25(29,30)31;1-7(12)6-16-9-4-3-8(11(13)14)5-10(9)15-2;/h5-10,13-15,18,34,36H,11-12,16-17,32H2,1-4H3;2-11,36H,12-14,32H2,1H3,(H,34,35);3-5,7,12H,6H2,1-2H3,(H,13,14);1H/t18-,28?,29?;;7-;/m1.1./s1.

What are the key properties of 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride?

4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride has a molecular weight of 1335.20 g/mol, XLogP of 11.61, 25 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-fluoropropan-2-yl]carbamate;4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoic acid;hydrochloride is sourced from PubChem (CID 157053007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).