1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C101H98Cl4F2N22O10 — CID 159198089

About 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 159198089) has the molecular formula C101H98Cl4F2N22O10 and a molecular weight of 1959.85 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 159198089
• Molecular Formula: C101H98Cl4F2N22O10
• Molecular Weight: 1959.85 g/mol
• Exact Mass: 1956.66
• IUPAC Name: 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• SMILES: COc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1.C[C@H](Nc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1)c1ccccc1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(Nc3ccc(F)cc3)n2)CC1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(Oc3ccc(F)cc3)n2)CC1
• InChI: InChI=1S/C28H29ClN6O2.C26H24ClFN6O2.C26H23ClFN5O3.C21H22ClN5O3/c1-18(19-5-3-2-4-6-19)31-28-30-14-11-23(32-28)25-26(20-7-9-22(29)10-8-20)33-34-27(25)21-12-15-35(16-13-21)24(37)17-36;27-18-3-1-16(2-4-18)24-23(25(33-32-24)17-10-13-34(14-11-17)22(36)15-35)21-9-12-29-26(31-21)30-20-7-5-19(28)6-8-20;27-18-3-1-16(2-4-18)24-23(25(32-31-24)17-10-13-33(14-11-17)22(35)15-34)21-9-12-29-26(30-21)36-20-7-5-19(28)6-8-20;1-30-21-23-9-6-16(24-21)18-19(13-2-4-15(22)5-3-13)25-26-20(18)14-7-10-27(11-8-14)17(29)12-28/h2-11,14,18,21,36H,12-13,15-17H2,1H3,(H,33,34)(H,30,31,32);1-9,12,17,35H,10-11,13-15H2,(H,32,33)(H,29,30,31);1-9,12,17,34H,10-11,13-15H2,(H,31,32);2-6,9,14,28H,7-8,10-12H2,1H3,(H,25,26)/t18-;;;/m0.../s1
• InChIKey: KOXRWULWZMCMEF-LPECGTQYSA-N
• XLogP: 17.54
• TPSA: 422.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1959.85
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 159198089) is 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is COc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1.C[C@H](Nc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1)c1ccccc1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(Nc3ccc(F)cc3)n2)CC1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(Oc3ccc(F)cc3)n2)CC1.

What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The InChIKey is KOXRWULWZMCMEF-LPECGTQYSA-N. The full InChI is InChI=1S/C28H29ClN6O2.C26H24ClFN6O2.C26H23ClFN5O3.C21H22ClN5O3/c1-18(19-5-3-2-4-6-19)31-28-30-14-11-23(32-28)25-26(20-7-9-22(29)10-8-20)33-34-27(25)21-12-15-35(16-13-21)24(37)17-36;27-18-3-1-16(2-4-18)24-23(25(33-32-24)17-10-13-34(14-11-17)22(36)15-35)21-9-12-29-26(31-21)30-20-7-5-19(28)6-8-20;27-18-3-1-16(2-4-18)24-23(25(32-31-24)17-10-13-33(14-11-17)22(35)15-34)21-9-12-29-26(30-21)36-20-7-5-19(28)6-8-20;1-30-21-23-9-6-16(24-21)18-19(13-2-4-15(22)5-3-13)25-26-20(18)14-7-10-27(11-8-14)17(29)12-28/h2-11,14,18,21,36H,12-13,15-17H2,1H3,(H,33,34)(H,30,31,32);1-9,12,17,35H,10-11,13-15H2,(H,32,33)(H,29,30,31);1-9,12,17,34H,10-11,13-15H2,(H,31,32);2-6,9,14,28H,7-8,10-12H2,1H3,(H,25,26)/t18-;;;/m0.../s1.

What are the key properties of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 1959.85 g/mol, XLogP of 17.54, 24 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methoxypyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 159198089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).