N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

C28H29F3N6O5S — CID 155613784

IUPACN-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C3CC3)nn1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C28H29F3N6O5S/c1-43(40,41)15-23(38)32-25-24-21(36-37(25)22-8-7-20(34-35-22)16-3-4-16)14-27(33-26(24)39)11-9-17-13-18(5-6-19(17)27)42-12-2-10-28(29,30)31/h5-8,13,16H,2-4,9-12,14-15H2,1H3,(H,32,38)(H,33,39)/t27-/m0/s1
InChIKeyDCOJYSCTTONSGD-MHZLTWQESA-N
MW618.64 g/mol
LogP3.37
Rot. Bonds9

About N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 155613784) has the molecular formula C28H29F3N6O5S and a molecular weight of 618.64 g/mol. Its IUPAC name is N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID155613784
Molecular FormulaC28H29F3N6O5S
Molecular Weight618.64 g/mol
Exact Mass618.19
IUPAC NameN-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C3CC3)nn1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C28H29F3N6O5S/c1-43(40,41)15-23(38)32-25-24-21(36-37(25)22-8-7-20(34-35-22)16-3-4-16)14-27(33-26(24)39)11-9-17-13-18(5-6-19(17)27)42-12-2-10-28(29,30)31/h5-8,13,16H,2-4,9-12,14-15H2,1H3,(H,32,38)(H,33,39)/t27-/m0/s1
InChIKeyDCOJYSCTTONSGD-MHZLTWQESA-N
XLogP3.37
TPSA145.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.64
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 155613784) is N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C3CC3)nn1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is DCOJYSCTTONSGD-MHZLTWQESA-N. The full InChI is InChI=1S/C28H29F3N6O5S/c1-43(40,41)15-23(38)32-25-24-21(36-37(25)22-8-7-20(34-35-22)16-3-4-16)14-27(33-26(24)39)11-9-17-13-18(5-6-19(17)27)42-12-2-10-28(29,30)31/h5-8,13,16H,2-4,9-12,14-15H2,1H3,(H,32,38)(H,33,39)/t27-/m0/s1.
What are the key properties of N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 618.64 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2'-(6-cyclopropylpyridazin-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 155613784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).