2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C21H27F3N4O4S — CID 66773883

IUPAC2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCC(C)N(C)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C21H27F3N4O4S/c1-13(2)26(3)15-8-14(21(22,23)24)9-16(10-15)33(31,32)27(4)18-6-5-7-19-17(18)11-25-28(19)12-20(29)30/h8-11,13,18H,5-7,12H2,1-4H3,(H,29,30)
InChIKeyBABNTPMIJZTPPD-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.53
Rot. Bonds7

About 2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 66773883) has the molecular formula C21H27F3N4O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID66773883
Molecular FormulaC21H27F3N4O4S
Molecular Weight488.53 g/mol
Exact Mass488.17
IUPAC Name2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCC(C)N(C)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C21H27F3N4O4S/c1-13(2)26(3)15-8-14(21(22,23)24)9-16(10-15)33(31,32)27(4)18-6-5-7-19-17(18)11-25-28(19)12-20(29)30/h8-11,13,18H,5-7,12H2,1-4H3,(H,29,30)
InChIKeyBABNTPMIJZTPPD-UHFFFAOYSA-N
XLogP3.53
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 66773883) is 2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CC(C)N(C)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C2CCCc3c2cnn3CC(=O)O)c1.
What is the InChIKey of 2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is BABNTPMIJZTPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O4S/c1-13(2)26(3)15-8-14(21(22,23)24)9-16(10-15)33(31,32)27(4)18-6-5-7-19-17(18)11-25-28(19)12-20(29)30/h8-11,13,18H,5-7,12H2,1-4H3,(H,29,30).
What are the key properties of 2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 488.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 66773883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).