(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen

C63H75Cl3F4N18O3S2 — CID 158320353

About (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen

(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen (PubChem CID 158320353) has the molecular formula C63H75Cl3F4N18O3S2 and a molecular weight of 1378.90 g/mol. Its IUPAC name is (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen
• PubChem CID: 158320353
• Molecular Formula: C63H75Cl3F4N18O3S2
• Molecular Weight: 1378.90 g/mol
• Exact Mass: 1376.47
• IUPAC Name: (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen
• SMILES: CC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF.CCNC(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12.O=C(NCC(F)(F)F)[C@H]1CC2(CN1c1ccnc(-c3c[nH]c4ncc(Cl)cc34)n1)SCCCS2.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H20ClF3N6OS2.C21H20ClFN6O.C21H21ClN6O.7H2/c22-12-6-13-14(9-28-17(13)27-8-12)18-26-3-2-16(30-18)31-11-20(33-4-1-5-34-20)7-15(31)19(32)29-10-21(23,24)25;1-21(2,20(30)24-8-7-23)29-19-13-5-3-4-6-16(13)27-18(28-19)15-11-26-17-14(15)9-12(22)10-25-17;1-4-23-20(29)21(2,3)28-19-13-7-5-6-8-16(13)26-18(27-19)15-11-25-17-14(15)9-12(22)10-24-17;;;;;;;/h2-3,6,8-9,15H,1,4-5,7,10-11H2,(H,27,28)(H,29,32);3-6,9-11H,7-8H2,1-2H3,(H,24,30)(H,25,26)(H,27,28,29);5-11H,4H2,1-3H3,(H,23,29)(H,24,25)(H,26,27,28);7*1H/t15-;;;;;;;;;/m1........./s1
• InChIKey: GOTQCHLFOXJTAZ-MSZIMKPFSA-N
• XLogP: 14.47
• TPSA: 277.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1378.90
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen?

The IUPAC name of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen (CID 158320353) is (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen.

What is the SMILES notation for (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen?

The canonical SMILES for (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen is CC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF.CCNC(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12.O=C(NCC(F)(F)F)[C@H]1CC2(CN1c1ccnc(-c3c[nH]c4ncc(Cl)cc34)n1)SCCCS2.[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)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen?

The InChIKey is GOTQCHLFOXJTAZ-MSZIMKPFSA-N. The full InChI is InChI=1S/C21H20ClF3N6OS2.C21H20ClFN6O.C21H21ClN6O.7H2/c22-12-6-13-14(9-28-17(13)27-8-12)18-26-3-2-16(30-18)31-11-20(33-4-1-5-34-20)7-15(31)19(32)29-10-21(23,24)25;1-21(2,20(30)24-8-7-23)29-19-13-5-3-4-6-16(13)27-18(28-19)15-11-26-17-14(15)9-12(22)10-25-17;1-4-23-20(29)21(2,3)28-19-13-7-5-6-8-16(13)26-18(27-19)15-11-25-17-14(15)9-12(22)10-24-17;;;;;;;/h2-3,6,8-9,15H,1,4-5,7,10-11H2,(H,27,28)(H,29,32);3-6,9-11H,7-8H2,1-2H3,(H,24,30)(H,25,26)(H,27,28,29);5-11H,4H2,1-3H3,(H,23,29)(H,24,25)(H,26,27,28);7*1H/t15-;;;;;;;;;/m1........./s1.

What are the key properties of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen?

(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen has a molecular weight of 1378.90 g/mol, XLogP of 14.47, 15 rotatable bonds, 8 hydrogen bond donors, and 17 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)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;molecular hydrogen is sourced from PubChem (CID 158320353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).