(3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one

C23H26F3N7O3 — CID 146606787

IUPAC(3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one
SMILESCOCCCn1nc2c(c1-c1nn[nH]n1)C(=O)N[C@@]1(CCc3cc(OCCCC(F)(F)F)ccc31)C2
InChIInChI=1S/C23H26F3N7O3/c1-35-10-3-9-33-19(20-28-31-32-29-20)18-17(30-33)13-22(27-21(18)34)8-6-14-12-15(4-5-16(14)22)36-11-2-7-23(24,25)26/h4-5,12H,2-3,6-11,13H2,1H3,(H,27,34)(H,28,29,31,32)/t22-/m0/s1
InChIKeyZTESYHMTXBJEKG-QFIPXVFZSA-N
MW505.50 g/mol
LogP2.95
Rot. Bonds9

About (3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one

(3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one (PubChem CID 146606787) has the molecular formula C23H26F3N7O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is (3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one.

Molecular Properties

Compound Name(3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one
PubChem CID146606787
Molecular FormulaC23H26F3N7O3
Molecular Weight505.50 g/mol
Exact Mass505.20
IUPAC Name(3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one
SMILESCOCCCn1nc2c(c1-c1nn[nH]n1)C(=O)N[C@@]1(CCc3cc(OCCCC(F)(F)F)ccc31)C2
InChIInChI=1S/C23H26F3N7O3/c1-35-10-3-9-33-19(20-28-31-32-29-20)18-17(30-33)13-22(27-21(18)34)8-6-14-12-15(4-5-16(14)22)36-11-2-7-23(24,25)26/h4-5,12H,2-3,6-11,13H2,1H3,(H,27,34)(H,28,29,31,32)/t22-/m0/s1
InChIKeyZTESYHMTXBJEKG-QFIPXVFZSA-N
XLogP2.95
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one?
The IUPAC name of (3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one (CID 146606787) is (3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one.
What is the SMILES notation for (3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one?
The canonical SMILES for (3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one is COCCCn1nc2c(c1-c1nn[nH]n1)C(=O)N[C@@]1(CCc3cc(OCCCC(F)(F)F)ccc31)C2.
What is the InChIKey of (3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one?
The InChIKey is ZTESYHMTXBJEKG-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26F3N7O3/c1-35-10-3-9-33-19(20-28-31-32-29-20)18-17(30-33)13-22(27-21(18)34)8-6-14-12-15(4-5-16(14)22)36-11-2-7-23(24,25)26/h4-5,12H,2-3,6-11,13H2,1H3,(H,27,34)(H,28,29,31,32)/t22-/m0/s1.
What are the key properties of (3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one?
(3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one has a molecular weight of 505.50 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-(3-methoxypropyl)-3'-(2H-tetrazol-5-yl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-4'-one is sourced from PubChem (CID 146606787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).