3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide

C98H92F15N39O — CID 161154365

About 3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide

3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 161154365) has the molecular formula C98H92F15N39O and a molecular weight of 2117.06 g/mol. Its IUPAC name is 3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 161154365
• Molecular Formula: C98H92F15N39O
• Molecular Weight: 2117.06 g/mol
• Exact Mass: 2115.81
• IUPAC Name: 3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: CC1(c2[nH]ncc2C2CCN(c3ccnc(-c4cnc5cnc(C(F)(F)F)cn45)n3)C2)CC1.CC1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(C2=CCN=C2)N1.Cc1[nH]ncc1C1CCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.Cc1[nH]ncc1C1CCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.NC(=O)C1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
• InChI: InChI=1S/C22H21F3N8.C21H21F3N8.2C19H17F3N8.C17H16F3N7O/c1-21(4-5-21)19-14(8-29-31-19)13-3-7-32(11-13)17-2-6-26-20(30-17)15-9-28-18-10-27-16(12-33(15)18)22(23,24)25;1-12-10-31(13(2)19(29-12)14-3-5-25-7-14)17-4-6-26-20(30-17)15-8-28-18-9-27-16(11-32(15)18)21(22,23)24;2*1-11-13(6-26-28-11)12-3-5-29(9-12)16-2-4-23-18(27-16)14-7-25-17-8-24-15(10-30(14)17)19(20,21)22;18-17(19,20)12-9-27-11(6-24-14(27)7-23-12)16-22-4-3-13(25-16)26-5-1-2-10(8-26)15(21)28/h2,6,8-10,12-13H,3-5,7,11H2,1H3,(H,29,31);3-4,6-9,11-13,19,29H,5,10H2,1-2H3;2*2,4,6-8,10,12H,3,5,9H2,1H3,(H,26,28);3-4,6-7,9-10H,1-2,5,8H2,(H2,21,28)
• InChIKey: UPCDQOKBIWSODL-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 449.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2117.06
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?

The IUPAC name of 3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide (CID 161154365) is 3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for 3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?

The canonical SMILES for 3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide is CC1(c2[nH]ncc2C2CCN(c3ccnc(-c4cnc5cnc(C(F)(F)F)cn45)n3)C2)CC1.CC1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(C2=CCN=C2)N1.Cc1[nH]ncc1C1CCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.Cc1[nH]ncc1C1CCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.NC(=O)C1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.

What is the InChIKey of 3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?

The InChIKey is UPCDQOKBIWSODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8.C21H21F3N8.2C19H17F3N8.C17H16F3N7O/c1-21(4-5-21)19-14(8-29-31-19)13-3-7-32(11-13)17-2-6-26-20(30-17)15-9-28-18-10-27-16(12-33(15)18)22(23,24)25;1-12-10-31(13(2)19(29-12)14-3-5-25-7-14)17-4-6-26-20(30-17)15-8-28-18-9-27-16(11-32(15)18)21(22,23)24;2*1-11-13(6-26-28-11)12-3-5-29(9-12)16-2-4-23-18(27-16)14-7-25-17-8-24-15(10-30(14)17)19(20,21)22;18-17(19,20)12-9-27-11(6-24-14(27)7-23-12)16-22-4-3-13(25-16)26-5-1-2-10(8-26)15(21)28/h2,6,8-10,12-13H,3-5,7,11H2,1H3,(H,29,31);3-4,6-9,11-13,19,29H,5,10H2,1-2H3;2*2,4,6-8,10,12H,3,5,9H2,1H3,(H,26,28);3-4,6-7,9-10H,1-2,5,8H2,(H2,21,28).

What are the key properties of 3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?

3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 2117.06 g/mol, XLogP of 15.11, 16 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-[5-(1-methylcyclopropyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(5-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 161154365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).