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

C27H22F2N8O2 — CID 24773377

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
SMILESCN(C)Cc1[nH]ncc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIInChI=1S/C27H22F2N8O2/c1-36(2)12-21-19(11-32-33-21)13-3-5-15(20(28)9-13)16-6-7-17-24(27(31)38)34-37(25(17)23(16)29)14-4-8-22-18(10-14)26(30)35-39-22/h3-11H,12H2,1-2H3,(H2,30,35)(H2,31,38)(H,32,33)
InChIKeyWSQATAJBAWYABP-UHFFFAOYSA-N
MW528.52 g/mol
LogP4.24
Rot. Bonds6

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

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide (PubChem CID 24773377) 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-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
PubChem CID24773377
Molecular FormulaC27H22F2N8O2
Molecular Weight528.52 g/mol
Exact Mass528.18
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
SMILESCN(C)Cc1[nH]ncc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIInChI=1S/C27H22F2N8O2/c1-36(2)12-21-19(11-32-33-21)13-3-5-15(20(28)9-13)16-6-7-17-24(27(31)38)34-37(25(17)23(16)29)14-4-8-22-18(10-14)26(30)35-39-22/h3-11H,12H2,1-2H3,(H2,30,35)(H2,31,38)(H,32,33)
InChIKeyWSQATAJBAWYABP-UHFFFAOYSA-N
XLogP4.24
TPSA144.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.24
H-Bond Donors ≤ 53
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)-6-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide (CID 24773377) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide is CN(C)Cc1[nH]ncc1-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-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The InChIKey is WSQATAJBAWYABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8O2/c1-36(2)12-21-19(11-32-33-21)13-3-5-15(20(28)9-13)16-6-7-17-24(27(31)38)34-37(25(17)23(16)29)14-4-8-22-18(10-14)26(30)35-39-22/h3-11H,12H2,1-2H3,(H2,30,35)(H2,31,38)(H,32,33).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide has a molecular weight of 528.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 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)-6-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-4-yl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 24773377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).