5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

C29H29F5N8 — CID 122666594

About 5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 122666594) has the molecular formula C29H29F5N8 and a molecular weight of 584.60 g/mol. Its IUPAC name is 5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 122666594
• Molecular Formula: C29H29F5N8
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.24
• IUPAC Name: 5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: CN1CCC2(CC1)CN(Cc1ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)[C@H](C(F)(F)F)CC6)n3)nc1)C2
• InChI: InChI=1S/C29H29F5N8/c1-40-8-6-28(7-9-40)15-41(16-28)14-17-2-4-23(35-12-17)37-27-36-13-20(31)25(39-27)18-10-19(30)26-21(11-18)42-22(29(32,33)34)3-5-24(42)38-26/h2,4,10-13,22H,3,5-9,14-16H2,1H3,(H,35,36,37,39)/t22-/m0/s1
• InChIKey: HEJHNYOKLRGNFW-QFIPXVFZSA-N
• XLogP: 5.49
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 122666594) is 5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is CN1CCC2(CC1)CN(Cc1ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)[C@H](C(F)(F)F)CC6)n3)nc1)C2.

What is the InChIKey of 5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is HEJHNYOKLRGNFW-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H29F5N8/c1-40-8-6-28(7-9-40)15-41(16-28)14-17-2-4-23(35-12-17)37-27-36-13-20(31)25(39-27)18-10-19(30)26-21(11-18)42-22(29(32,33)34)3-5-24(42)38-26/h2,4,10-13,22H,3,5-9,14-16H2,1H3,(H,35,36,37,39)/t22-/m0/s1.

What are the key properties of 5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 584.60 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 122666594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).