2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen

C22H24ClFN6O — CID 158111084

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen (PubChem CID 158111084) has the molecular formula C22H24ClFN6O and a molecular weight of 442.93 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen
• PubChem CID: 158111084
• Molecular Formula: C22H24ClFN6O
• Molecular Weight: 442.93 g/mol
• Exact Mass: 442.17
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen
• SMILES: C[C@H](Nc1cc(C(=O)N(C)C)nc(-c2c[nH]c3ncc(Cl)cc23)n1)c1ccc(F)cc1.[H][H].[H][H]
• InChI: InChI=1S/C22H20ClFN6O.2H2/c1-12(13-4-6-15(24)7-5-13)27-19-9-18(22(31)30(2)3)28-21(29-19)17-11-26-20-16(17)8-14(23)10-25-20;;/h4-12H,1-3H3,(H,25,26)(H,27,28,29);2*1H/t12-;;/m0../s1
• InChIKey: FQLCBAQOLYNRBW-LTCKWSDVSA-N
• XLogP: 5.18
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.93
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen?

The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen (CID 158111084) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen.

What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen?

The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen is C[C@H](Nc1cc(C(=O)N(C)C)nc(-c2c[nH]c3ncc(Cl)cc23)n1)c1ccc(F)cc1.[H][H].[H][H].

What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen?

The InChIKey is FQLCBAQOLYNRBW-LTCKWSDVSA-N. The full InChI is InChI=1S/C22H20ClFN6O.2H2/c1-12(13-4-6-15(24)7-5-13)27-19-9-18(22(31)30(2)3)28-21(29-19)17-11-26-20-16(17)8-14(23)10-25-20;;/h4-12H,1-3H3,(H,25,26)(H,27,28,29);2*1H/t12-;;/m0../s1.

What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen?

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen has a molecular weight of 442.93 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 158111084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).