3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile

C80H83F8N25O5S — CID 161001630

About 3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile

3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile (PubChem CID 161001630) has the molecular formula C80H83F8N25O5S and a molecular weight of 1658.76 g/mol. Its IUPAC name is 3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile.

Molecular Properties

• Compound Name: 3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile
• PubChem CID: 161001630
• Molecular Formula: C80H83F8N25O5S
• Molecular Weight: 1658.76 g/mol
• Exact Mass: 1657.66
• IUPAC Name: 3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile
• SMILES: CC(C)(C)C(CC#N)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)C(CC(N)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)C(Cc1nn[nH]n1)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C25H25F2N5O4S.C19H20F2N8.C18H20F2N6O.C18H18F2N6/c1-14-5-7-16(8-6-14)37(35,36)32-13-18(17-9-15(26)11-29-24(17)32)22-28-12-19(27)23(31-22)30-20(10-21(33)34)25(2,3)4;1-19(2,3)10(5-16-26-28-29-27-16)4-15-14(21)9-24-18(25-15)13-8-23-17-12(13)6-11(20)7-22-17;1-18(2,3)13(5-14(21)27)25-17-12(20)8-24-16(26-17)11-7-23-15-10(11)4-9(19)6-22-15;1-18(2,3)14(4-5-21)25-17-13(20)9-24-16(26-17)12-8-23-15-11(12)6-10(19)7-22-15/h5-9,11-13,20H,10H2,1-4H3,(H,33,34)(H,28,30,31);6-10H,4-5H2,1-3H3,(H,22,23)(H,26,27,28,29);4,6-8,13H,5H2,1-3H3,(H2,21,27)(H,22,23)(H,24,25,26);6-9,14H,4H2,1-3H3,(H,22,23)(H,24,25,26)
• InChIKey: TVYLQKYQFKNDQR-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 435.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1658.76
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile?

The IUPAC name of 3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile (CID 161001630) is 3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile.

What is the SMILES notation for 3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile?

The canonical SMILES for 3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile is CC(C)(C)C(CC#N)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)C(CC(N)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)C(Cc1nn[nH]n1)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of 3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile?

The InChIKey is TVYLQKYQFKNDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4S.C19H20F2N8.C18H20F2N6O.C18H18F2N6/c1-14-5-7-16(8-6-14)37(35,36)32-13-18(17-9-15(26)11-29-24(17)32)22-28-12-19(27)23(31-22)30-20(10-21(33)34)25(2,3)4;1-19(2,3)10(5-16-26-28-29-27-16)4-15-14(21)9-24-18(25-15)13-8-23-17-12(13)6-11(20)7-22-17;1-18(2,3)13(5-14(21)27)25-17-12(20)8-24-16(26-17)11-7-23-15-10(11)4-9(19)6-22-15;1-18(2,3)14(4-5-21)25-17-13(20)9-24-16(26-17)12-8-23-15-11(12)6-10(19)7-22-15/h5-9,11-13,20H,10H2,1-4H3,(H,33,34)(H,28,30,31);6-10H,4-5H2,1-3H3,(H,22,23)(H,26,27,28,29);4,6-8,13H,5H2,1-3H3,(H2,21,27)(H,22,23)(H,24,25,26);6-9,14H,4H2,1-3H3,(H,22,23)(H,24,25,26).

What are the key properties of 3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile?

3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile has a molecular weight of 1658.76 g/mol, XLogP of 14.92, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3,3-dimethyl-2-(2H-tetrazol-5-ylmethyl)butyl]-5-fluoropyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 161001630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).