1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate

C78H100ClF9N26O8 — CID 158898970

About 1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate

1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate (PubChem CID 158898970) has the molecular formula C78H100ClF9N26O8 and a molecular weight of 1736.27 g/mol. Its IUPAC name is 1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: 1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate
• PubChem CID: 158898970
• Molecular Formula: C78H100ClF9N26O8
• Molecular Weight: 1736.27 g/mol
• Exact Mass: 1734.78
• IUPAC Name: 1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate
• SMILES: CC(=O)N1CCN(c2cc(-n3ccc(CF)n3)nc(NC3CCC(F)(F)CC3)n2)CC1.CC(=O)N1CCN(c2cc(-n3ccc(CO)n3)nc(NC3CCC(F)(F)CC3)n2)CC1.CCOC(=O)c1ccn(-c2cc(Cl)nc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn(-c2cc(N3CCN(C(C)=O)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
• InChI: InChI=1S/C22H29F2N7O3.C20H26F3N7O.C20H27F2N7O2.C16H18ClF2N5O2/c1-3-34-20(33)17-6-9-31(28-17)19-14-18(30-12-10-29(11-13-30)15(2)32)26-21(27-19)25-16-4-7-22(23,24)8-5-16;1-14(31)28-8-10-29(11-9-28)17-12-18(30-7-4-16(13-21)27-30)26-19(25-17)24-15-2-5-20(22,23)6-3-15;1-14(31)27-8-10-28(11-9-27)17-12-18(29-7-4-16(13-30)26-29)25-19(24-17)23-15-2-5-20(21,22)6-3-15;1-2-26-14(25)11-5-8-24(23-11)13-9-12(17)21-15(22-13)20-10-3-6-16(18,19)7-4-10/h6,9,14,16H,3-5,7-8,10-13H2,1-2H3,(H,25,26,27);4,7,12,15H,2-3,5-6,8-11,13H2,1H3,(H,24,25,26);4,7,12,15,30H,2-3,5-6,8-11,13H2,1H3,(H,23,24,25);5,8-10H,2-4,6-7H2,1H3,(H,20,21,22)
• InChIKey: JFENTWRBTPHPPB-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 366.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1736.27
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate?

The IUPAC name of 1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate (CID 158898970) is 1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate.

What is the SMILES notation for 1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate?

The canonical SMILES for 1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate is CC(=O)N1CCN(c2cc(-n3ccc(CF)n3)nc(NC3CCC(F)(F)CC3)n2)CC1.CC(=O)N1CCN(c2cc(-n3ccc(CO)n3)nc(NC3CCC(F)(F)CC3)n2)CC1.CCOC(=O)c1ccn(-c2cc(Cl)nc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn(-c2cc(N3CCN(C(C)=O)CC3)nc(NC3CCC(F)(F)CC3)n2)n1.

What is the InChIKey of 1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate?

The InChIKey is JFENTWRBTPHPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N7O3.C20H26F3N7O.C20H27F2N7O2.C16H18ClF2N5O2/c1-3-34-20(33)17-6-9-31(28-17)19-14-18(30-12-10-29(11-13-30)15(2)32)26-21(27-19)25-16-4-7-22(23,24)8-5-16;1-14(31)28-8-10-29(11-9-28)17-12-18(30-7-4-16(13-21)27-30)26-19(25-17)24-15-2-5-20(22,23)6-3-15;1-14(31)27-8-10-28(11-9-27)17-12-18(29-7-4-16(13-30)26-29)25-19(24-17)23-15-2-5-20(21,22)6-3-15;1-2-26-14(25)11-5-8-24(23-11)13-9-12(17)21-15(22-13)20-10-3-6-16(18,19)7-4-10/h6,9,14,16H,3-5,7-8,10-13H2,1-2H3,(H,25,26,27);4,7,12,15H,2-3,5-6,8-11,13H2,1H3,(H,24,25,26);4,7,12,15,30H,2-3,5-6,8-11,13H2,1H3,(H,23,24,25);5,8-10H,2-4,6-7H2,1H3,(H,20,21,22).

What are the key properties of 1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate?

1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate has a molecular weight of 1736.27 g/mol, XLogP of 10.58, 21 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 1-[6-(4-acetylpiperazin-1-yl)-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate;ethyl 1-[6-chloro-2-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 158898970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).