1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide

C27H22F2N8O2 — CID 16720561

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIInChI=1S/C27H22F2N8O2/c1-35(2)13-22-32-9-10-36(22)14-3-5-16(20(28)12-14)17-6-7-18-24(27(31)38)33-37(25(18)23(17)29)15-4-8-21-19(11-15)26(30)34-39-21/h3-12H,13H2,1-2H3,(H2,30,34)(H2,31,38)
InChIKeyMGUDDBRJHXFTEY-UHFFFAOYSA-N
MW528.52 g/mol
LogP4.04
Rot. Bonds6

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide (PubChem CID 16720561) has the molecular formula C27H22F2N8O2 and a molecular weight of 528.52 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
PubChem CID16720561
Molecular FormulaC27H22F2N8O2
Molecular Weight528.52 g/mol
Exact Mass528.18
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIInChI=1S/C27H22F2N8O2/c1-35(2)13-22-32-9-10-36(22)14-3-5-16(20(28)12-14)17-6-7-18-24(27(31)38)33-37(25(18)23(17)29)15-4-8-21-19(11-15)26(30)34-39-21/h3-12H,13H2,1-2H3,(H2,30,34)(H2,31,38)
InChIKeyMGUDDBRJHXFTEY-UHFFFAOYSA-N
XLogP4.04
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide (CID 16720561) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide is CN(C)Cc1nccn1-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)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The InChIKey is MGUDDBRJHXFTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8O2/c1-35(2)13-22-32-9-10-36(22)14-3-5-16(20(28)12-14)17-6-7-18-24(27(31)38)33-37(25(18)23(17)29)15-4-8-21-19(11-15)26(30)34-39-21/h3-12H,13H2,1-2H3,(H2,30,34)(H2,31,38).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide has a molecular weight of 528.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 16720561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).