1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide

C27H19F2N7O2 — CID 24773379

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide
SMILESCN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIInChI=1S/C27H19F2N7O2/c1-35(14-8-10-32-11-9-14)15-2-4-17(21(28)13-15)18-5-6-19-24(27(31)37)33-36(25(19)23(18)29)16-3-7-22-20(12-16)26(30)34-38-22/h2-13H,1H3,(H2,30,34)(H2,31,37)
InChIKeyBWRIUUBREKWKOF-UHFFFAOYSA-N
MW511.49 g/mol
LogP4.96
Rot. Bonds5

About 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide (PubChem CID 24773379) has the molecular formula C27H19F2N7O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide
PubChem CID24773379
Molecular FormulaC27H19F2N7O2
Molecular Weight511.49 g/mol
Exact Mass511.16
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide
SMILESCN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIInChI=1S/C27H19F2N7O2/c1-35(14-8-10-32-11-9-14)15-2-4-17(21(28)13-15)18-5-6-19-24(27(31)37)33-36(25(19)23(18)29)16-3-7-22-20(12-16)26(30)34-38-22/h2-13H,1H3,(H2,30,34)(H2,31,37)
InChIKeyBWRIUUBREKWKOF-UHFFFAOYSA-N
XLogP4.96
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide (CID 24773379) is 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide is CN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide?
The InChIKey is BWRIUUBREKWKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N7O2/c1-35(14-8-10-32-11-9-14)15-2-4-17(21(28)13-15)18-5-6-19-24(27(31)37)33-36(25(19)23(18)29)16-3-7-22-20(12-16)26(30)34-38-22/h2-13H,1H3,(H2,30,34)(H2,31,37).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide has a molecular weight of 511.49 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-[methyl(pyridin-4-yl)amino]phenyl]indazole-3-carboxamide is sourced from PubChem (CID 24773379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).