4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid

C29H31F2N7O2 — CID 135314668

About 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid

4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid (PubChem CID 135314668) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid
• PubChem CID: 135314668
• Molecular Formula: C29H31F2N7O2
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.25
• IUPAC Name: 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid
• SMILES: Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CC1CCN(C(=O)O)CC1
• InChI: InChI=1S/C29H31F2N7O2/c1-16-18(12-17-7-10-37(11-8-17)28(39)40)4-5-23(33-16)34-27-32-15-21(31)25(36-27)19-13-20(30)26-22(14-19)38-24(35-26)6-9-29(38,2)3/h4-5,13-15,17H,6-12H2,1-3H3,(H,39,40)(H,32,33,34,36)
• InChIKey: QLSPRVBBRNYIDG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid (CID 135314668) is 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid is Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CC1CCN(C(=O)O)CC1.

What is the InChIKey of 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid?

The InChIKey is QLSPRVBBRNYIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-16-18(12-17-7-10-37(11-8-17)28(39)40)4-5-23(33-16)34-27-32-15-21(31)25(36-27)19-13-20(30)26-22(14-19)38-24(35-26)6-9-29(38,2)3/h4-5,13-15,17H,6-12H2,1-3H3,(H,39,40)(H,32,33,34,36).

What are the key properties of 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid?

4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid has a molecular weight of 547.61 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 135314668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).