4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

C32H31FN6O2 — CID 161439639

About 4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 161439639) has the molecular formula C32H31FN6O2 and a molecular weight of 550.64 g/mol. Its IUPAC name is 4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 161439639
• Molecular Formula: C32H31FN6O2
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.25
• IUPAC Name: 4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: Cc1c(CC(=O)c2ccc3c(C)c[nH]c3c2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12
• InChI: InChI=1S/C32H31FN6O2/c1-18-16-34-28-12-21(5-6-24(18)28)29(40)13-22-11-23(33)14-25(19(22)2)30-26-15-27(37-31(26)36-17-35-30)20-7-9-39(10-8-20)32(41)38(3)4/h5-7,11-12,14-17,34H,8-10,13H2,1-4H3,(H,35,36,37)
• InChIKey: VZCHBMFMTVJZND-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 161439639) is 4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c(CC(=O)c2ccc3c(C)c[nH]c3c2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12.

What is the InChIKey of 4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is VZCHBMFMTVJZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O2/c1-18-16-34-28-12-21(5-6-24(18)28)29(40)13-22-11-23(33)14-25(19(22)2)30-26-15-27(37-31(26)36-17-35-30)20-7-9-39(10-8-20)32(41)38(3)4/h5-7,11-12,14-17,34H,8-10,13H2,1-4H3,(H,35,36,37).

What are the key properties of 4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-fluoro-2-methyl-3-[2-(3-methyl-1H-indol-6-yl)-2-oxoethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 161439639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).