1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone

C49H51Cl2F3N12O2 — CID 158806838

About 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone

1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 158806838) has the molecular formula C49H51Cl2F3N12O2 and a molecular weight of 967.93 g/mol. Its IUPAC name is 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 158806838
• Molecular Formula: C49H51Cl2F3N12O2
• Molecular Weight: 967.93 g/mol
• Exact Mass: 966.36
• IUPAC Name: 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
• SMILES: O=C(CC1CCCC1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.O=C(Cc1ccc(F)cc1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C25H23ClF2N6O.C24H28ClFN6O/c26-17-9-19-20(12-31-23(19)30-11-17)24-32-13-21(28)25(33-24)29-10-16-2-1-7-34(14-16)22(35)8-15-3-5-18(27)6-4-15;25-17-9-18-19(12-29-22(18)28-11-17)23-30-13-20(26)24(31-23)27-10-16-6-3-7-32(14-16)21(33)8-15-4-1-2-5-15/h3-6,9,11-13,16H,1-2,7-8,10,14H2,(H,30,31)(H,29,32,33);9,11-13,15-16H,1-8,10,14H2,(H,28,29)(H,27,30,31)
• InChIKey: IUEIBEPHQQMNGT-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 173.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.93
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 158806838) is 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone is O=C(CC1CCCC1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.O=C(Cc1ccc(F)cc1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?

The InChIKey is IUEIBEPHQQMNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N6O.C24H28ClFN6O/c26-17-9-19-20(12-31-23(19)30-11-17)24-32-13-21(28)25(33-24)29-10-16-2-1-7-34(14-16)22(35)8-15-3-5-18(27)6-4-15;25-17-9-18-19(12-29-22(18)28-11-17)23-30-13-20(26)24(31-23)27-10-16-6-3-7-32(14-16)21(33)8-15-4-1-2-5-15/h3-6,9,11-13,16H,1-2,7-8,10,14H2,(H,30,31)(H,29,32,33);9,11-13,15-16H,1-8,10,14H2,(H,28,29)(H,27,30,31).

What are the key properties of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?

1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 967.93 g/mol, XLogP of 9.89, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 158806838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).