2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen

C71H80Cl4F12N24O5S — CID 158274138

About 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen (PubChem CID 158274138) has the molecular formula C71H80Cl4F12N24O5S and a molecular weight of 1751.44 g/mol. Its IUPAC name is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen
• PubChem CID: 158274138
• Molecular Formula: C71H80Cl4F12N24O5S
• Molecular Weight: 1751.44 g/mol
• Exact Mass: 1748.50
• IUPAC Name: 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen
• SMILES: CC(C)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCCF.CCC(CC)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)CCOC1.O=C(NCC(F)(F)F)[C@H]1CSCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H19ClF4N6O.C18H16ClF3N6O2.C17H13ClF4N6OS.C17H18ClFN6O.7H2/c1-3-18(4-2,17(31)28-9-19(22,23)24)30-16-13(21)8-27-15(29-16)12-7-26-14-11(12)5-10(20)6-25-14;19-10-5-11-12(7-25-14(11)24-6-10)15-23-3-1-13(27-15)28-17(2-4-30-9-17)16(29)26-8-18(20,21)22;18-8-1-9-10(3-24-13(9)23-2-8)14-25-4-11(19)15(27-14)28-7-30-5-12(28)16(29)26-6-17(20,21)22;1-17(2,16(26)21-6-4-19)25-13-3-5-20-15(24-13)12-9-23-14-11(12)7-10(18)8-22-14;;;;;;;/h5-8H,3-4,9H2,1-2H3,(H,25,26)(H,28,31)(H,27,29,30);1,3,5-7H,2,4,8-9H2,(H,24,25)(H,26,29)(H,23,27,28);1-4,12H,5-7H2,(H,23,24)(H,26,29);3,5,7-9H,4,6H2,1-2H3,(H,21,26)(H,22,23)(H,20,24,25);7*1H/t;;12-;;;;;;;;/m..1......../s1
• InChIKey: GJKAPSFGUKYHMX-RRGGGAIESA-N
• XLogP: 15.43
• TPSA: 382.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1751.44
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen?

The IUPAC name of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen (CID 158274138) is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen.

What is the SMILES notation for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen?

The canonical SMILES for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen is CC(C)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCCF.CCC(CC)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)CCOC1.O=C(NCC(F)(F)F)[C@H]1CSCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen?

The InChIKey is GJKAPSFGUKYHMX-RRGGGAIESA-N. The full InChI is InChI=1S/C19H19ClF4N6O.C18H16ClF3N6O2.C17H13ClF4N6OS.C17H18ClFN6O.7H2/c1-3-18(4-2,17(31)28-9-19(22,23)24)30-16-13(21)8-27-15(29-16)12-7-26-14-11(12)5-10(20)6-25-14;19-10-5-11-12(7-25-14(11)24-6-10)15-23-3-1-13(27-15)28-17(2-4-30-9-17)16(29)26-8-18(20,21)22;18-8-1-9-10(3-24-13(9)23-2-8)14-25-4-11(19)15(27-14)28-7-30-5-12(28)16(29)26-6-17(20,21)22;1-17(2,16(26)21-6-4-19)25-13-3-5-20-15(24-13)12-9-23-14-11(12)7-10(18)8-22-14;;;;;;;/h5-8H,3-4,9H2,1-2H3,(H,25,26)(H,28,31)(H,27,29,30);1,3,5-7H,2,4,8-9H2,(H,24,25)(H,26,29)(H,23,27,28);1-4,12H,5-7H2,(H,23,24)(H,26,29);3,5,7-9H,4,6H2,1-2H3,(H,21,26)(H,22,23)(H,20,24,25);7*1H/t;;12-;;;;;;;;/m..1......../s1.

What are the key properties of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen?

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen has a molecular weight of 1751.44 g/mol, XLogP of 15.43, 22 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 158274138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).