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

C30H31F5N8 — CID 140922935

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

N-[5-[(2-ethyl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]-5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine (PubChem CID 140922935) has the molecular formula C30H31F5N8 and a molecular weight of 598.62 g/mol. Its IUPAC name is N-[5-[(2-ethyl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]-5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[(2-ethyl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]-5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
• PubChem CID: 140922935
• Molecular Formula: C30H31F5N8
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.26
• IUPAC Name: N-[5-[(2-ethyl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]-5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
• SMILES: CCN1CC2(CCN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc7n(c6c5)C(C(F)(F)F)CC7)n4)nc3)CC2)C1
• InChI: InChI=1S/C30H31F5N8/c1-2-41-16-29(17-41)7-9-42(10-8-29)15-18-3-5-24(36-13-18)38-28-37-14-21(32)26(40-28)19-11-20(31)27-22(12-19)43-23(30(33,34)35)4-6-25(43)39-27/h3,5,11-14,23H,2,4,6-10,15-17H2,1H3,(H,36,37,38,40)
• InChIKey: RBYYMBWLPFXDEQ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[(2-ethyl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]-5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine (CID 140922935) is N-[5-[(2-ethyl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]-5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine.

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

The canonical SMILES for N-[5-[(2-ethyl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]-5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine is CCN1CC2(CCN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc7n(c6c5)C(C(F)(F)F)CC7)n4)nc3)CC2)C1.

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

The InChIKey is RBYYMBWLPFXDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F5N8/c1-2-41-16-29(17-41)7-9-42(10-8-29)15-18-3-5-24(36-13-18)38-28-37-14-21(32)26(40-28)19-11-20(31)27-22(12-19)43-23(30(33,34)35)4-6-25(43)39-27/h3,5,11-14,23H,2,4,6-10,15-17H2,1H3,(H,36,37,38,40).

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

N-[5-[(2-ethyl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]-5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine has a molecular weight of 598.62 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-ethyl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]-5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine is sourced from PubChem (CID 140922935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).