4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

About 4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177353662) has the molecular formula C29H33FN6O and a molecular weight of 500.62 g/mol. Its IUPAC name is 4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name	4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
PubChem CID	177353662
Molecular Formula	C29H33FN6O
Molecular Weight	500.62 g/mol
Exact Mass	500.27
IUPAC Name	4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILES	CNc1ccc(-c2ccnc3c2cc(CN2CCC(F)(c4ccc(C(=O)N(C)C)cc4)CC2)n3C)cn1
InChI	InChI=1S/C29H33FN6O/c1-31-26-10-7-21(18-33-26)24-11-14-32-27-25(24)17-23(35(27)4)19-36-15-12-29(30,13-16-36)22-8-5-20(6-9-22)28(37)34(2)3/h5-11,14,17-18H,12-13,15-16,19H2,1-4H3,(H,31,33)
InChIKey	MNJKWIBBLZAVJL-UHFFFAOYSA-N
XLogP	4.84
TPSA	66.29 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177353662) is 4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is CNc1ccc(-c2ccnc3c2cc(CN2CCC(F)(c4ccc(C(=O)N(C)C)cc4)CC2)n3C)cn1.

What is the InChIKey of 4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The InChIKey is MNJKWIBBLZAVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O/c1-31-26-10-7-21(18-33-26)24-11-14-32-27-25(24)17-23(35(27)4)19-36-15-12-29(30,13-16-36)22-8-5-20(6-9-22)28(37)34(2)3/h5-11,14,17-18H,12-13,15-16,19H2,1-4H3,(H,31,33).

What are the key properties of 4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 500.62 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177353662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).