(1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)

C23H28F6N4O5 — CID 154924363

IUPAC(1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCc1cn[nH]c1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O.2C2HF3O2/c1-23(11-6-14-12-21-22-13-14)17-15-4-2-3-5-16(15)19(18(17)24)7-9-20-10-8-19;2*3-2(4,5)1(6)7/h2-5,12-13,17-18,20,24H,6-11H2,1H3,(H,21,22);2*(H,6,7)/t17-,18+;;/m1../s1
InChIKeyNGIRDCTVHCVEIS-WCRQIBMVSA-N
MW554.49 g/mol
LogP2.89
Rot. Bonds4

About (1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)

(1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154924363) has the molecular formula C23H28F6N4O5 and a molecular weight of 554.49 g/mol. Its IUPAC name is (1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154924363
Molecular FormulaC23H28F6N4O5
Molecular Weight554.49 g/mol
Exact Mass554.20
IUPAC Name(1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCc1cn[nH]c1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O.2C2HF3O2/c1-23(11-6-14-12-21-22-13-14)17-15-4-2-3-5-16(15)19(18(17)24)7-9-20-10-8-19;2*3-2(4,5)1(6)7/h2-5,12-13,17-18,20,24H,6-11H2,1H3,(H,21,22);2*(H,6,7)/t17-,18+;;/m1../s1
InChIKeyNGIRDCTVHCVEIS-WCRQIBMVSA-N
XLogP2.89
TPSA138.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 154924363) is (1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) is CN(CCc1cn[nH]c1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NGIRDCTVHCVEIS-WCRQIBMVSA-N. The full InChI is InChI=1S/C19H26N4O.2C2HF3O2/c1-23(11-6-14-12-21-22-13-14)17-15-4-2-3-5-16(15)19(18(17)24)7-9-20-10-8-19;2*3-2(4,5)1(6)7/h2-5,12-13,17-18,20,24H,6-11H2,1H3,(H,21,22);2*(H,6,7)/t17-,18+;;/m1../s1.
What are the key properties of (1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
(1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.49 g/mol, XLogP of 2.89, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154924363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).