1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C27H22F4N6O2 — CID 10143532

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C27H22F4N6O2/c1-36(2)14-16-5-3-4-6-18(16)15-7-9-21(20(28)11-15)33-26(38)22-13-24(27(29,30)31)34-37(22)17-8-10-23-19(12-17)25(32)35-39-23/h3-13H,14H2,1-2H3,(H2,32,35)(H,33,38)
InChIKeyLDUWBIVGHVTDNA-UHFFFAOYSA-N
MW538.51 g/mol
LogP5.73
Rot. Bonds6

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10143532) has the molecular formula C27H22F4N6O2 and a molecular weight of 538.51 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10143532
Molecular FormulaC27H22F4N6O2
Molecular Weight538.51 g/mol
Exact Mass538.17
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C27H22F4N6O2/c1-36(2)14-16-5-3-4-6-18(16)15-7-9-21(20(28)11-15)33-26(38)22-13-24(27(29,30)31)34-37(22)17-8-10-23-19(12-17)25(32)35-39-23/h3-13H,14H2,1-2H3,(H2,32,35)(H,33,38)
InChIKeyLDUWBIVGHVTDNA-UHFFFAOYSA-N
XLogP5.73
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10143532) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LDUWBIVGHVTDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O2/c1-36(2)14-16-5-3-4-6-18(16)15-7-9-21(20(28)11-15)33-26(38)22-13-24(27(29,30)31)34-37(22)17-8-10-23-19(12-17)25(32)35-39-23/h3-13H,14H2,1-2H3,(H2,32,35)(H,33,38).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 538.51 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10143532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).