1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole

C62H65BrCl2F12N18O2 — CID 157110037

About 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole

1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole (PubChem CID 157110037) has the molecular formula C62H65BrCl2F12N18O2 and a molecular weight of 1473.11 g/mol. Its IUPAC name is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole.

Molecular Properties

• Compound Name: 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole
• PubChem CID: 157110037
• Molecular Formula: C62H65BrCl2F12N18O2
• Molecular Weight: 1473.11 g/mol
• Exact Mass: 1470.39
• IUPAC Name: 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl.c1c[nH]cn1
• InChI: InChI=1S/C31H32ClF6N9O.C28H29BrClF6N7O.C3H4N2/c1-2-22-12-23(17-46(22)27-26(32)15-42-29(43-27)44-6-3-25(48)4-7-44)47(28-40-13-24(14-41-28)45-8-5-39-18-45)16-19-9-20(30(33,34)35)11-21(10-19)31(36,37)38;1-2-20-10-21(15-42(20)24-23(30)13-39-26(40-24)41-5-3-22(44)4-6-41)43(25-37-11-19(29)12-38-25)14-16-7-17(27(31,32)33)9-18(8-16)28(34,35)36;1-2-5-3-4-1/h5,8-11,13-15,18,22-23,25,48H,2-4,6-7,12,16-17H2,1H3;7-9,11-13,20-22,44H,2-6,10,14-15H2,1H3;1-3H,(H,4,5)/t22-,23+;20-,21+;/m11./s1
• InChIKey: AGSXVZYVWXIJGB-XRASKTAVSA-N
• XLogP: 13.32
• TPSA: 209.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.11
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole?

The IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole (CID 157110037) is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole.

What is the SMILES notation for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole?

The canonical SMILES for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl.c1c[nH]cn1.

What is the InChIKey of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole?

The InChIKey is AGSXVZYVWXIJGB-XRASKTAVSA-N. The full InChI is InChI=1S/C31H32ClF6N9O.C28H29BrClF6N7O.C3H4N2/c1-2-22-12-23(17-46(22)27-26(32)15-42-29(43-27)44-6-3-25(48)4-7-44)47(28-40-13-24(14-41-28)45-8-5-39-18-45)16-19-9-20(30(33,34)35)11-21(10-19)31(36,37)38;1-2-20-10-21(15-42(20)24-23(30)13-39-26(40-24)41-5-3-22(44)4-6-41)43(25-37-11-19(29)12-38-25)14-16-7-17(27(31,32)33)9-18(8-16)28(34,35)36;1-2-5-3-4-1/h5,8-11,13-15,18,22-23,25,48H,2-4,6-7,12,16-17H2,1H3;7-9,11-13,20-22,44H,2-6,10,14-15H2,1H3;1-3H,(H,4,5)/t22-,23+;20-,21+;/m11./s1.

What are the key properties of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole?

1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole has a molecular weight of 1473.11 g/mol, XLogP of 13.32, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol;1H-imidazole is sourced from PubChem (CID 157110037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).