2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide

C31H31FN6O — CID 72944958

About 2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide

2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide (PubChem CID 72944958) has the molecular formula C31H31FN6O and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide
• PubChem CID: 72944958
• Molecular Formula: C31H31FN6O
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.25
• IUPAC Name: 2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide
• SMILES: NC(=O)CN1CCC(Cc2cccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)c2)CC1
• InChI: InChI=1S/C31H31FN6O/c32-27-6-2-4-23(13-27)18-38-19-26(16-36-38)29-17-35-31-28(29)14-25(15-34-31)24-5-1-3-22(12-24)11-21-7-9-37(10-8-21)20-30(33)39/h1-6,12-17,19,21H,7-11,18,20H2,(H2,33,39)(H,34,35)
• InChIKey: HOWFVZMQVCMHRY-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 92.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide (CID 72944958) is 2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide is NC(=O)CN1CCC(Cc2cccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)c2)CC1.

What is the InChIKey of 2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide?

The InChIKey is HOWFVZMQVCMHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O/c32-27-6-2-4-23(13-27)18-38-19-26(16-36-38)29-17-35-31-28(29)14-25(15-34-31)24-5-1-3-22(12-24)11-21-7-9-37(10-8-21)20-30(33)39/h1-6,12-17,19,21H,7-11,18,20H2,(H2,33,39)(H,34,35).

What are the key properties of 2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide?

2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide has a molecular weight of 522.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 72944958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).