[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone

C50H44Cl4F2N12O3 — CID 159390034

About [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone

[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone (PubChem CID 159390034) has the molecular formula C50H44Cl4F2N12O3 and a molecular weight of 1040.79 g/mol. Its IUPAC name is [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone
• PubChem CID: 159390034
• Molecular Formula: C50H44Cl4F2N12O3
• Molecular Weight: 1040.79 g/mol
• Exact Mass: 1038.24
• IUPAC Name: [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone
• SMILES: O=C(c1ccc(Cl)cc1Cl)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.O=C(c1ccc2c(c1)OCC2)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C26H24ClFN6O2.C24H20Cl3FN6O/c27-18-9-19-20(12-31-23(19)30-11-18)24-32-13-21(28)25(33-24)29-10-15-2-1-6-34(14-15)26(35)17-4-3-16-5-7-36-22(16)8-17;25-14-3-4-16(19(27)7-14)24(35)34-5-1-2-13(12-34)8-29-23-20(28)11-32-22(33-23)18-10-31-21-17(18)6-15(26)9-30-21/h3-4,8-9,11-13,15H,1-2,5-7,10,14H2,(H,30,31)(H,29,32,33);3-4,6-7,9-11,13H,1-2,5,8,12H2,(H,30,31)(H,29,32,33)/t15-;13-/m11/s1
• InChIKey: LLZLVCKDABLOKA-UEVMWXEFSA-N
• XLogP: 10.80
• TPSA: 182.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.79
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone?

The IUPAC name of [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone (CID 159390034) is [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone.

What is the SMILES notation for [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone?

The canonical SMILES for [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone is O=C(c1ccc(Cl)cc1Cl)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.O=C(c1ccc2c(c1)OCC2)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone?

The InChIKey is LLZLVCKDABLOKA-UEVMWXEFSA-N. The full InChI is InChI=1S/C26H24ClFN6O2.C24H20Cl3FN6O/c27-18-9-19-20(12-31-23(19)30-11-18)24-32-13-21(28)25(33-24)29-10-15-2-1-6-34(14-15)26(35)17-4-3-16-5-7-36-22(16)8-17;25-14-3-4-16(19(27)7-14)24(35)34-5-1-2-13(12-34)8-29-23-20(28)11-32-22(33-23)18-10-31-21-17(18)6-15(26)9-30-21/h3-4,8-9,11-13,15H,1-2,5-7,10,14H2,(H,30,31)(H,29,32,33);3-4,6-7,9-11,13H,1-2,5,8,12H2,(H,30,31)(H,29,32,33)/t15-;13-/m11/s1.

What are the key properties of [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone?

[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone has a molecular weight of 1040.79 g/mol, XLogP of 10.80, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone;[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-6-yl)methanone is sourced from PubChem (CID 159390034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).