(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen

C88H102Cl4F13N27O7S2 — CID 161268908

About (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen

(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen (PubChem CID 161268908) has the molecular formula C88H102Cl4F13N27O7S2 and a molecular weight of 2102.89 g/mol. Its IUPAC name is (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen
• PubChem CID: 161268908
• Molecular Formula: C88H102Cl4F13N27O7S2
• Molecular Weight: 2102.89 g/mol
• Exact Mass: 2099.64
• IUPAC Name: (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen
• SMILES: C=CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CC(C)=CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CC(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.O=C(NCC(F)(F)F)[C@H]1CC2(CN1c1nc(-c3c[nH]c4ncc(Cl)cc34)ncc1F)SCCCS2.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H25ClF3N7O2.C23H23ClF3N7O2.C21H19ClF4N6OS2.C21H19ClF3N7O2.8H2/c2*1-13(2)7-19(35)33-5-6-34(17(11-33)22(36)31-12-23(25,26)27)18-3-4-28-21(32-18)16-10-30-20-15(16)8-14(24)9-29-20;22-11-4-12-13(7-28-16(12)27-6-11)17-29-8-14(23)18(31-17)32-10-20(34-2-1-3-35-20)5-15(32)19(33)30-9-21(24,25)26;1-2-17(33)31-5-6-32(15(10-31)20(34)29-11-21(23,24)25)16-3-4-26-19(30-16)14-9-28-18-13(14)7-12(22)8-27-18;;;;;;;;/h3-4,8-10,13,17H,5-7,11-12H2,1-2H3,(H,29,30)(H,31,36);3-4,7-10,17H,5-6,11-12H2,1-2H3,(H,29,30)(H,31,36);4,6-8,15H,1-3,5,9-10H2,(H,27,28)(H,30,33);2-4,7-9,15H,1,5-6,10-11H2,(H,27,28)(H,29,34);8*1H/t2*17-;2*15-;;;;;;;;/m1111......../s1
• InChIKey: VDNYZZHGSANVLS-RCBBXWCSSA-N
• XLogP: 15.91
• TPSA: 408.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2102.89
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen?

The IUPAC name of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen (CID 161268908) is (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen?

The canonical SMILES for (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen is C=CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CC(C)=CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CC(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.O=C(NCC(F)(F)F)[C@H]1CC2(CN1c1nc(-c3c[nH]c4ncc(Cl)cc34)ncc1F)SCCCS2.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen?

The InChIKey is VDNYZZHGSANVLS-RCBBXWCSSA-N. The full InChI is InChI=1S/C23H25ClF3N7O2.C23H23ClF3N7O2.C21H19ClF4N6OS2.C21H19ClF3N7O2.8H2/c2*1-13(2)7-19(35)33-5-6-34(17(11-33)22(36)31-12-23(25,26)27)18-3-4-28-21(32-18)16-10-30-20-15(16)8-14(24)9-29-20;22-11-4-12-13(7-28-16(12)27-6-11)17-29-8-14(23)18(31-17)32-10-20(34-2-1-3-35-20)5-15(32)19(33)30-9-21(24,25)26;1-2-17(33)31-5-6-32(15(10-31)20(34)29-11-21(23,24)25)16-3-4-26-19(30-16)14-9-28-18-13(14)7-12(22)8-27-18;;;;;;;;/h3-4,8-10,13,17H,5-7,11-12H2,1-2H3,(H,29,30)(H,31,36);3-4,7-10,17H,5-6,11-12H2,1-2H3,(H,29,30)(H,31,36);4,6-8,15H,1-3,5,9-10H2,(H,27,28)(H,30,33);2-4,7-9,15H,1,5-6,10-11H2,(H,27,28)(H,29,34);8*1H/t2*17-;2*15-;;;;;;;;/m1111......../s1.

What are the key properties of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen?

(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen has a molecular weight of 2102.89 g/mol, XLogP of 15.91, 20 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 161268908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).