(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol

C81H97Cl3F19N19O7S — CID 157092341

About (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol

(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol (PubChem CID 157092341) has the molecular formula C81H97Cl3F19N19O7S and a molecular weight of 1948.18 g/mol. Its IUPAC name is (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol.

Molecular Properties

• Compound Name: (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol
• PubChem CID: 157092341
• Molecular Formula: C81H97Cl3F19N19O7S
• Molecular Weight: 1948.18 g/mol
• Exact Mass: 1945.63
• IUPAC Name: (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol
• SMILES: C.CC(C)(C)[C@@H](CC(O)C(F)(F)F)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)[C@@H](CC(O)C(F)(F)F)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CC(O)C(F)(F)F)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CC=O)Nc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CC(O)C(F)(F)F)C(C)(C)C)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H26F5N5O3S.C19H20F5N5O.2C12H16ClF4N3O.C11H15ClFN3O.CH4/c1-14-5-7-16(8-6-14)40(38,39)36-13-18(17-9-15(27)11-33-24(17)36)22-32-12-19(28)23(35-22)34-20(25(2,3)4)10-21(37)26(29,30)31;1-18(2,3)13(5-14(30)19(22,23)24)28-17-12(21)8-27-16(29-17)11-7-26-15-10(11)4-9(20)6-25-15;2*1-11(2,3)7(4-8(21)12(15,16)17)19-9-6(14)5-18-10(13)20-9;1-11(2,3)8(4-5-17)15-9-7(13)6-14-10(12)16-9;/h5-9,11-13,20-21,37H,10H2,1-4H3,(H,32,34,35);4,6-8,13-14,30H,5H2,1-3H3,(H,25,26)(H,27,28,29);2*5,7-8,21H,4H2,1-3H3,(H,18,19,20);5-6,8H,4H2,1-3H3,(H,14,15,16);1H4/t20-,21?;13-,14?;2*7-,8?;8-;/m11111./s1
• InChIKey: AEUPALHHCLDXQJ-INATYZLGSA-N
• XLogP: 20.03
• TPSA: 367.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.18
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol?

The IUPAC name of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol (CID 157092341) is (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol.

What is the SMILES notation for (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol?

The canonical SMILES for (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol is C.CC(C)(C)[C@@H](CC(O)C(F)(F)F)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)[C@@H](CC(O)C(F)(F)F)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CC(O)C(F)(F)F)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CC=O)Nc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CC(O)C(F)(F)F)C(C)(C)C)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol?

The InChIKey is AEUPALHHCLDXQJ-INATYZLGSA-N. The full InChI is InChI=1S/C26H26F5N5O3S.C19H20F5N5O.2C12H16ClF4N3O.C11H15ClFN3O.CH4/c1-14-5-7-16(8-6-14)40(38,39)36-13-18(17-9-15(27)11-33-24(17)36)22-32-12-19(28)23(35-22)34-20(25(2,3)4)10-21(37)26(29,30)31;1-18(2,3)13(5-14(30)19(22,23)24)28-17-12(21)8-27-16(29-17)11-7-26-15-10(11)4-9(20)6-25-15;2*1-11(2,3)7(4-8(21)12(15,16)17)19-9-6(14)5-18-10(13)20-9;1-11(2,3)8(4-5-17)15-9-7(13)6-14-10(12)16-9;/h5-9,11-13,20-21,37H,10H2,1-4H3,(H,32,34,35);4,6-8,13-14,30H,5H2,1-3H3,(H,25,26)(H,27,28,29);2*5,7-8,21H,4H2,1-3H3,(H,18,19,20);5-6,8H,4H2,1-3H3,(H,14,15,16);1H4/t20-,21?;13-,14?;2*7-,8?;8-;/m11111./s1.

What are the key properties of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol?

(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol has a molecular weight of 1948.18 g/mol, XLogP of 20.03, 24 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal;bis((4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol);methane;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol is sourced from PubChem (CID 157092341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).