2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C106H91F15N24O8 — CID 160846755

IUPAC2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.CC(Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2)C(F)(F)F.CCC(C)Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4OC4CCC4)nc32)cc1
InChIInChI=1S/C27H23F3N6O2.C27H25F3N6O2.C26H20F6N6O2.C26H23F3N6O2/c1-35-15-21(27(28,29)30)33-24(35)17-9-7-16(8-10-17)14-36-22(37)12-18-13-32-23(34-25(18)36)20-6-3-11-31-26(20)38-19-4-2-5-19;1-4-16(2)38-26-20(6-5-11-31-26)23-32-13-19-12-22(37)36(25(19)34-23)14-17-7-9-18(10-8-17)24-33-21(15-35(24)3)27(28,29)30;1-14(25(27,28)29)40-24-18(4-3-9-33-24)21-34-11-17-10-20(39)38(23(17)36-21)12-15-5-7-16(8-6-15)22-35-19(13-37(22)2)26(30,31)32;1-15(2)37-25-19(5-4-10-30-25)22-31-12-18-11-21(36)35(24(18)33-22)13-16-6-8-17(9-7-16)23-32-20(14-34(23)3)26(27,28)29/h3,6-11,13,15,19H,2,4-5,12,14H2,1H3;5-11,13,15-16H,4,12,14H2,1-3H3;3-9,11,13-14H,10,12H2,1-2H3;4-10,12,14-15H,11,13H2,1-3H3
InChIKeySISWEBJZZVBSKZ-UHFFFAOYSA-N
MW2114.02 g/mol
LogP20.41
Rot. Bonds25

About 2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160846755) has the molecular formula C106H91F15N24O8 and a molecular weight of 2114.02 g/mol. Its IUPAC name is 2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID160846755
Molecular FormulaC106H91F15N24O8
Molecular Weight2114.02 g/mol
Exact Mass2112.72
IUPAC Name2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.CC(Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2)C(F)(F)F.CCC(C)Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4OC4CCC4)nc32)cc1
InChIInChI=1S/C27H23F3N6O2.C27H25F3N6O2.C26H20F6N6O2.C26H23F3N6O2/c1-35-15-21(27(28,29)30)33-24(35)17-9-7-16(8-10-17)14-36-22(37)12-18-13-32-23(34-25(18)36)20-6-3-11-31-26(20)38-19-4-2-5-19;1-4-16(2)38-26-20(6-5-11-31-26)23-32-13-19-12-22(37)36(25(19)34-23)14-17-7-9-18(10-8-17)24-33-21(15-35(24)3)27(28,29)30;1-14(25(27,28)29)40-24-18(4-3-9-33-24)21-34-11-17-10-20(39)38(23(17)36-21)12-15-5-7-16(8-6-15)22-35-19(13-37(22)2)26(30,31)32;1-15(2)37-25-19(5-4-10-30-25)22-31-12-18-11-21(36)35(24(18)33-22)13-16-6-8-17(9-7-16)23-32-20(14-34(23)3)26(27,28)29/h3,6-11,13,15,19H,2,4-5,12,14H2,1H3;5-11,13,15-16H,4,12,14H2,1-3H3;3-9,11,13-14H,10,12H2,1-2H3;4-10,12,14-15H,11,13H2,1-3H3
InChIKeySISWEBJZZVBSKZ-UHFFFAOYSA-N
XLogP20.41
TPSA344.12 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002114.02
LogP ≤ 520.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160846755) is 2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.CC(Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2)C(F)(F)F.CCC(C)Oc1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4OC4CCC4)nc32)cc1.
What is the InChIKey of 2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SISWEBJZZVBSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2.C27H25F3N6O2.C26H20F6N6O2.C26H23F3N6O2/c1-35-15-21(27(28,29)30)33-24(35)17-9-7-16(8-10-17)14-36-22(37)12-18-13-32-23(34-25(18)36)20-6-3-11-31-26(20)38-19-4-2-5-19;1-4-16(2)38-26-20(6-5-11-31-26)23-32-13-19-12-22(37)36(25(19)34-23)14-17-7-9-18(10-8-17)24-33-21(15-35(24)3)27(28,29)30;1-14(25(27,28)29)40-24-18(4-3-9-33-24)21-34-11-17-10-20(39)38(23(17)36-21)12-15-5-7-16(8-6-15)22-35-19(13-37(22)2)26(30,31)32;1-15(2)37-25-19(5-4-10-30-25)22-31-12-18-11-21(36)35(24(18)33-22)13-16-6-8-17(9-7-16)23-32-20(14-34(23)3)26(27,28)29/h3,6-11,13,15,19H,2,4-5,12,14H2,1H3;5-11,13,15-16H,4,12,14H2,1-3H3;3-9,11,13-14H,10,12H2,1-2H3;4-10,12,14-15H,11,13H2,1-3H3.
What are the key properties of 2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 2114.02 g/mol, XLogP of 20.41, 25 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-yloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160846755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).