4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol

C100H110F14N24O4 — CID 158273702

About 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol

4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol (PubChem CID 158273702) has the molecular formula C100H110F14N24O4 and a molecular weight of 1990.19 g/mol. Its IUPAC name is 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol
• PubChem CID: 158273702
• Molecular Formula: C100H110F14N24O4
• Molecular Weight: 1990.19 g/mol
• Exact Mass: 1988.97
• IUPAC Name: 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol
• SMILES: CC(O)(C#Cc1cc2c(cn1)c(C1CCCN(CCC(F)(F)F)C1)cn2-c1nc(N)ncc1F)C1CC1.CC(O)(C#Cc1cc2c(cn1)c(C1CCN(CCC(F)(F)F)CC1)cn2-c1ccnc(N)n1)C1CC1.[2H]C([2H])([2H])C(O)(C#Cc1cc2c(cn1)c(C1CCN(CCC(F)(F)F)CC1)cn2-c1ccnc(N)n1)C([2H])([2H])[2H].[2H]C([2H])([2H])C(O)(C#Cc1cc2c(cn1)c(C1CCN(CCC(F)(F)F)CC1)cn2-c1nc(N)ncc1F)C([2H])([2H])[2H]
• InChI: InChI=1S/C26H28F4N6O.C26H29F3N6O.C24H26F4N6O.C24H27F3N6O/c1-25(37,17-4-5-17)7-6-18-11-22-19(12-32-18)20(15-36(22)23-21(27)13-33-24(31)34-23)16-3-2-9-35(14-16)10-8-26(28,29)30;1-25(36,18-2-3-18)8-4-19-14-22-20(15-32-19)21(16-35(22)23-5-10-31-24(30)33-23)17-6-11-34(12-7-17)13-9-26(27,28)29;1-23(2,35)6-3-16-11-20-17(12-30-16)18(14-34(20)21-19(25)13-31-22(29)32-21)15-4-8-33(9-5-15)10-7-24(26,27)28;1-23(2,34)7-3-17-13-20-18(14-30-17)19(15-33(20)21-4-9-29-22(28)31-21)16-5-10-32(11-6-16)12-8-24(25,26)27/h11-13,15-17,37H,2-5,8-10,14H2,1H3,(H2,31,33,34);5,10,14-18,36H,2-3,6-7,9,11-13H2,1H3,(H2,30,31,33);11-15,35H,4-5,7-10H2,1-2H3,(H2,29,31,32);4,9,13-16,34H,5-6,8,10-12H2,1-2H3,(H2,28,29,31)/i;;2*1D3,2D3
• InChIKey: GJIRIKNRZBYALI-OYVBSETHSA-N
• XLogP: 15.67
• TPSA: 372.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1990.19
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol?

The IUPAC name of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol (CID 158273702) is 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol.

What is the SMILES notation for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol?

The canonical SMILES for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol is CC(O)(C#Cc1cc2c(cn1)c(C1CCCN(CCC(F)(F)F)C1)cn2-c1nc(N)ncc1F)C1CC1.CC(O)(C#Cc1cc2c(cn1)c(C1CCN(CCC(F)(F)F)CC1)cn2-c1ccnc(N)n1)C1CC1.[2H]C([2H])([2H])C(O)(C#Cc1cc2c(cn1)c(C1CCN(CCC(F)(F)F)CC1)cn2-c1ccnc(N)n1)C([2H])([2H])[2H].[2H]C([2H])([2H])C(O)(C#Cc1cc2c(cn1)c(C1CCN(CCC(F)(F)F)CC1)cn2-c1nc(N)ncc1F)C([2H])([2H])[2H].

What is the InChIKey of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol?

The InChIKey is GJIRIKNRZBYALI-OYVBSETHSA-N. The full InChI is InChI=1S/C26H28F4N6O.C26H29F3N6O.C24H26F4N6O.C24H27F3N6O/c1-25(37,17-4-5-17)7-6-18-11-22-19(12-32-18)20(15-36(22)23-21(27)13-33-24(31)34-23)16-3-2-9-35(14-16)10-8-26(28,29)30;1-25(36,18-2-3-18)8-4-19-14-22-20(15-32-19)21(16-35(22)23-5-10-31-24(30)33-23)17-6-11-34(12-7-17)13-9-26(27,28)29;1-23(2,35)6-3-16-11-20-17(12-30-16)18(14-34(20)21-19(25)13-31-22(29)32-21)15-4-8-33(9-5-15)10-7-24(26,27)28;1-23(2,34)7-3-17-13-20-18(14-30-17)19(15-33(20)21-4-9-29-22(28)31-21)16-5-10-32(11-6-16)12-8-24(25,26)27/h11-13,15-17,37H,2-5,8-10,14H2,1H3,(H2,31,33,34);5,10,14-18,36H,2-3,6-7,9,11-13H2,1H3,(H2,30,31,33);11-15,35H,4-5,7-10H2,1-2H3,(H2,29,31,32);4,9,13-16,34H,5-6,8,10-12H2,1-2H3,(H2,28,29,31)/i;;2*1D3,2D3.

What are the key properties of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol?

4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol has a molecular weight of 1990.19 g/mol, XLogP of 15.67, 22 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol;4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol is sourced from PubChem (CID 158273702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).