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

C21H25F3N4O4S — CID 44610986

IUPAC2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(N2CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O4S/c1-26(18-5-4-6-19-17(18)12-25-28(19)13-20(29)30)33(31,32)16-10-14(21(22,23)24)9-15(11-16)27-7-2-3-8-27/h9-12,18H,2-8,13H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyLQLITCAPCOXQNA-GOSISDBHSA-N
MW486.52 g/mol
LogP3.28
Rot. Bonds6

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

2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44610986) has the molecular formula C21H25F3N4O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44610986
Molecular FormulaC21H25F3N4O4S
Molecular Weight486.52 g/mol
Exact Mass486.15
IUPAC Name2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(N2CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O4S/c1-26(18-5-4-6-19-17(18)12-25-28(19)13-20(29)30)33(31,32)16-10-14(21(22,23)24)9-15(11-16)27-7-2-3-8-27/h9-12,18H,2-8,13H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyLQLITCAPCOXQNA-GOSISDBHSA-N
XLogP3.28
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44610986) is 2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(N2CCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is LQLITCAPCOXQNA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25F3N4O4S/c1-26(18-5-4-6-19-17(18)12-25-28(19)13-20(29)30)33(31,32)16-10-14(21(22,23)24)9-15(11-16)27-7-2-3-8-27/h9-12,18H,2-8,13H2,1H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 486.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[methyl-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44610986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).