tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane

C71H75Cl3F9N15O6S — CID 158291322

About tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane

tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane (PubChem CID 158291322) has the molecular formula C71H75Cl3F9N15O6S and a molecular weight of 1543.89 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane
• PubChem CID: 158291322
• Molecular Formula: C71H75Cl3F9N15O6S
• Molecular Weight: 1543.89 g/mol
• Exact Mass: 1541.47
• IUPAC Name: tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane
• SMILES: C.COCCC(=O)N1CCC(F)(F)CC1CCc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CCC4CC(F)(F)CCN4C(=O)OC(C)(C)C)n3)c3cc(Cl)cnc32)cc1.Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1CCC1CC(F)(F)CCN1
• InChI: InChI=1S/C30H31ClF3N5O4S.C22H23ClF3N5O2.C18H17ClF3N5.CH4/c1-18-5-8-21(9-6-18)44(41,42)39-17-23(22-13-19(31)15-36-27(22)39)26-35-16-24(32)25(37-26)10-7-20-14-30(33,34)11-12-38(20)28(40)43-29(2,3)4;1-33-7-4-19(32)31-6-5-22(25,26)9-14(31)2-3-18-17(24)12-29-21(30-18)16-11-28-20-15(16)8-13(23)10-27-20;19-10-5-12-13(8-25-16(12)24-7-10)17-26-9-14(20)15(27-17)2-1-11-6-18(21,22)3-4-23-11;/h5-6,8-9,13,15-17,20H,7,10-12,14H2,1-4H3;8,10-12,14H,2-7,9H2,1H3,(H,27,28);5,7-9,11,23H,1-4,6H2,(H,24,25);1H4
• InChIKey: GLJRHNXRKZGWEO-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 257.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.89
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane?

The IUPAC name of tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane (CID 158291322) is tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane.

What is the SMILES notation for tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane?

The canonical SMILES for tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane is C.COCCC(=O)N1CCC(F)(F)CC1CCc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CCC4CC(F)(F)CCN4C(=O)OC(C)(C)C)n3)c3cc(Cl)cnc32)cc1.Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1CCC1CC(F)(F)CCN1.

What is the InChIKey of tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane?

The InChIKey is GLJRHNXRKZGWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5O4S.C22H23ClF3N5O2.C18H17ClF3N5.CH4/c1-18-5-8-21(9-6-18)44(41,42)39-17-23(22-13-19(31)15-36-27(22)39)26-35-16-24(32)25(37-26)10-7-20-14-30(33,34)11-12-38(20)28(40)43-29(2,3)4;1-33-7-4-19(32)31-6-5-22(25,26)9-14(31)2-3-18-17(24)12-29-21(30-18)16-11-28-20-15(16)8-13(23)10-27-20;19-10-5-12-13(8-25-16(12)24-7-10)17-26-9-14(20)15(27-17)2-1-11-6-18(21,22)3-4-23-11;/h5-6,8-9,13,15-17,20H,7,10-12,14H2,1-4H3;8,10-12,14H,2-7,9H2,1H3,(H,27,28);5,7-9,11,23H,1-4,6H2,(H,24,25);1H4.

What are the key properties of tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane?

tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane has a molecular weight of 1543.89 g/mol, XLogP of 15.97, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidine-1-carboxylate;5-chloro-3-[4-[2-(4,4-difluoropiperidin-2-yl)ethyl]-5-fluoropyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[2-[2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]ethyl]-4,4-difluoropiperidin-1-yl]-3-methoxypropan-1-one;methane is sourced from PubChem (CID 158291322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).