N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide

C22H22ClFN8O — CID 118708559

About N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide

N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide (PubChem CID 118708559) has the molecular formula C22H22ClFN8O and a molecular weight of 468.92 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide
• PubChem CID: 118708559
• Molecular Formula: C22H22ClFN8O
• Molecular Weight: 468.92 g/mol
• Exact Mass: 468.16
• IUPAC Name: N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide
• SMILES: Cn1cncc1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C22H22ClFN8O/c1-32-11-25-10-18(32)22(33)30-14-4-2-3-13(6-14)29-21-17(24)9-28-20(31-21)16-8-27-19-15(16)5-12(23)7-26-19/h5,7-11,13-14H,2-4,6H2,1H3,(H,26,27)(H,30,33)(H,28,29,31)/t13-,14+/m0/s1
• InChIKey: HVPVWIOMBFSELN-UONOGXRCSA-N
• XLogP: 3.70
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.92
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide (CID 118708559) is N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide?

The InChIKey is HVPVWIOMBFSELN-UONOGXRCSA-N. The full InChI is InChI=1S/C22H22ClFN8O/c1-32-11-25-10-18(32)22(33)30-14-4-2-3-13(6-14)29-21-17(24)9-28-20(31-21)16-8-27-19-15(16)5-12(23)7-26-19/h5,7-11,13-14H,2-4,6H2,1H3,(H,26,27)(H,30,33)(H,28,29,31)/t13-,14+/m0/s1.

What are the key properties of N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide?

N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide has a molecular weight of 468.92 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 118708559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).