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

C52H70Cl3F5N18O3 — CID 157262317

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

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (PubChem CID 157262317) has the molecular formula C52H70Cl3F5N18O3 and a molecular weight of 1196.60 g/mol. Its IUPAC name is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
• PubChem CID: 157262317
• Molecular Formula: C52H70Cl3F5N18O3
• Molecular Weight: 1196.60 g/mol
• Exact Mass: 1194.49
• IUPAC Name: 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
• SMILES: CC(C)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)F.CCNC(=O)C(C)(C)Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.CC[C@](C)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C18H18ClF3N6O.C17H17ClF2N6O.C17H19ClN6O.8H2/c1-3-17(2,16(29)26-9-18(20,21)22)28-13-4-5-23-15(27-13)12-8-25-14-11(12)6-10(19)7-24-14;1-17(2,16(27)24-8-12(19)20)26-13-3-4-21-15(25-13)11-7-23-14-10(11)5-9(18)6-22-14;1-4-19-16(25)17(2,3)24-13-5-6-20-15(23-13)12-9-22-14-11(12)7-10(18)8-21-14;;;;;;;;/h4-8H,3,9H2,1-2H3,(H,24,25)(H,26,29)(H,23,27,28);3-7,12H,8H2,1-2H3,(H,22,23)(H,24,27)(H,21,25,26);5-9H,4H2,1-3H3,(H,19,25)(H,21,22)(H,20,23,24);8*1H/t17-;;;;;;;;;;/m0........../s1
• InChIKey: AXPHRBCDMKQWEF-KHUOOLPYSA-N
• XLogP: 12.15
• TPSA: 286.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1196.60
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (CID 157262317) is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen.

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

The canonical SMILES for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is CC(C)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)F.CCNC(=O)C(C)(C)Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.CC[C@](C)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.[H][H].[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)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

The InChIKey is AXPHRBCDMKQWEF-KHUOOLPYSA-N. The full InChI is InChI=1S/C18H18ClF3N6O.C17H17ClF2N6O.C17H19ClN6O.8H2/c1-3-17(2,16(29)26-9-18(20,21)22)28-13-4-5-23-15(27-13)12-8-25-14-11(12)6-10(19)7-24-14;1-17(2,16(27)24-8-12(19)20)26-13-3-4-21-15(25-13)11-7-23-14-10(11)5-9(18)6-22-14;1-4-19-16(25)17(2,3)24-13-5-6-20-15(23-13)12-9-22-14-11(12)7-10(18)8-21-14;;;;;;;;/h4-8H,3,9H2,1-2H3,(H,24,25)(H,26,29)(H,23,27,28);3-7,12H,8H2,1-2H3,(H,22,23)(H,24,27)(H,21,25,26);5-9H,4H2,1-3H3,(H,19,25)(H,21,22)(H,20,23,24);8*1H/t17-;;;;;;;;;;/m0........../s1.

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

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen has a molecular weight of 1196.60 g/mol, XLogP of 12.15, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is sourced from PubChem (CID 157262317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).