6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile

C23H19F2N7O — CID 139410067

IUPAC6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc(C#N)c5cn[nH]c5c4)ncc3F)cc21
InChIInChI=1S/C23H19F2N7O/c1-12(2)32-3-4-33-22-17(24)6-13(7-20(22)32)21-18(25)11-27-23(30-21)29-15-5-14(9-26)16-10-28-31-19(16)8-15/h5-8,10-12H,3-4H2,1-2H3,(H,28,31)(H,27,29,30)
InChIKeyOFPBKDGUCYAOAK-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.52
Rot. Bonds4

About 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile

6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile (PubChem CID 139410067) has the molecular formula C23H19F2N7O and a molecular weight of 447.45 g/mol. Its IUPAC name is 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile.

Molecular Properties

Compound Name6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile
PubChem CID139410067
Molecular FormulaC23H19F2N7O
Molecular Weight447.45 g/mol
Exact Mass447.16
IUPAC Name6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc(C#N)c5cn[nH]c5c4)ncc3F)cc21
InChIInChI=1S/C23H19F2N7O/c1-12(2)32-3-4-33-22-17(24)6-13(7-20(22)32)21-18(25)11-27-23(30-21)29-15-5-14(9-26)16-10-28-31-19(16)8-15/h5-8,10-12H,3-4H2,1-2H3,(H,28,31)(H,27,29,30)
InChIKeyOFPBKDGUCYAOAK-UHFFFAOYSA-N
XLogP4.52
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile?
The IUPAC name of 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile (CID 139410067) is 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile.
What is the SMILES notation for 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile?
The canonical SMILES for 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc(C#N)c5cn[nH]c5c4)ncc3F)cc21.
What is the InChIKey of 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile?
The InChIKey is OFPBKDGUCYAOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O/c1-12(2)32-3-4-33-22-17(24)6-13(7-20(22)32)21-18(25)11-27-23(30-21)29-15-5-14(9-26)16-10-28-31-19(16)8-15/h5-8,10-12H,3-4H2,1-2H3,(H,28,31)(H,27,29,30).
What are the key properties of 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile?
6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile has a molecular weight of 447.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1H-indazole-4-carbonitrile is sourced from PubChem (CID 139410067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).