N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline

C35H49FN4O2 — CID 90420282

About N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline

N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline (PubChem CID 90420282) has the molecular formula C35H49FN4O2 and a molecular weight of 576.80 g/mol. Its IUPAC name is N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline.

Molecular Properties

• Compound Name: N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline
• PubChem CID: 90420282
• Molecular Formula: C35H49FN4O2
• Molecular Weight: 576.80 g/mol
• Exact Mass: 576.38
• IUPAC Name: N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline
• SMILES: CN1CCC(c2cc3c(-c4cc(N(CC5CCOC(C)(C)C5)CC5CCOC(C)(C)C5)ccc4F)ccnc3[nH]2)CC1
• InChI: InChI=1S/C35H49FN4O2/c1-34(2)20-24(11-16-41-34)22-40(23-25-12-17-42-35(3,4)21-25)27-6-7-31(36)29(18-27)28-8-13-37-33-30(28)19-32(38-33)26-9-14-39(5)15-10-26/h6-8,13,18-19,24-26H,9-12,14-17,20-23H2,1-5H3,(H,37,38)
• InChIKey: HYPPFPRYIPVTNP-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 53.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.80
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline?

The IUPAC name of N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline (CID 90420282) is N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline.

What is the SMILES notation for N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline?

The canonical SMILES for N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline is CN1CCC(c2cc3c(-c4cc(N(CC5CCOC(C)(C)C5)CC5CCOC(C)(C)C5)ccc4F)ccnc3[nH]2)CC1.

What is the InChIKey of N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline?

The InChIKey is HYPPFPRYIPVTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN4O2/c1-34(2)20-24(11-16-41-34)22-40(23-25-12-17-42-35(3,4)21-25)27-6-7-31(36)29(18-27)28-8-13-37-33-30(28)19-32(38-33)26-9-14-39(5)15-10-26/h6-8,13,18-19,24-26H,9-12,14-17,20-23H2,1-5H3,(H,37,38).

What are the key properties of N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline?

N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline has a molecular weight of 576.80 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[(2,2-dimethyloxan-4-yl)methyl]-4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline is sourced from PubChem (CID 90420282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).