1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone

C25H23F2N7O2 — CID 129102585

IUPAC1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
SMILESCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc6c(n5)CCN(C(=O)CO)C6)ncc4F)cc3n21
InChIInChI=1S/C25H23F2N7O2/c1-13-2-5-21-31-24-16(26)8-15(9-19(24)34(13)21)23-17(27)10-28-25(32-23)30-20-4-3-14-11-33(22(36)12-35)7-6-18(14)29-20/h3-4,8-10,13,35H,2,5-7,11-12H2,1H3,(H,28,29,30,32)
InChIKeyIEFQHYUZZYSZLE-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.29
Rot. Bonds4

About 1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone

1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone (PubChem CID 129102585) has the molecular formula C25H23F2N7O2 and a molecular weight of 491.50 g/mol. Its IUPAC name is 1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
PubChem CID129102585
Molecular FormulaC25H23F2N7O2
Molecular Weight491.50 g/mol
Exact Mass491.19
IUPAC Name1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
SMILESCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc6c(n5)CCN(C(=O)CO)C6)ncc4F)cc3n21
InChIInChI=1S/C25H23F2N7O2/c1-13-2-5-21-31-24-16(26)8-15(9-19(24)34(13)21)23-17(27)10-28-25(32-23)30-20-4-3-14-11-33(22(36)12-35)7-6-18(14)29-20/h3-4,8-10,13,35H,2,5-7,11-12H2,1H3,(H,28,29,30,32)
InChIKeyIEFQHYUZZYSZLE-UHFFFAOYSA-N
XLogP3.29
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone?
The IUPAC name of 1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone (CID 129102585) is 1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone is CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc6c(n5)CCN(C(=O)CO)C6)ncc4F)cc3n21.
What is the InChIKey of 1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone?
The InChIKey is IEFQHYUZZYSZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O2/c1-13-2-5-21-31-24-16(26)8-15(9-19(24)34(13)21)23-17(27)10-28-25(32-23)30-20-4-3-14-11-33(22(36)12-35)7-6-18(14)29-20/h3-4,8-10,13,35H,2,5-7,11-12H2,1H3,(H,28,29,30,32).
What are the key properties of 1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone?
1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone has a molecular weight of 491.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone is sourced from PubChem (CID 129102585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).