N-[(3S)-2'-[6-(difluoromethyl)pyridazin-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

C26H25F5N6O5S — CID 155116034

IUPACN-[(3S)-2'-[6-(difluoromethyl)pyridazin-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(C(F)F)nn1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C26H25F5N6O5S/c1-43(40,41)13-20(38)32-23-21-18(36-37(23)19-6-5-17(22(27)28)34-35-19)12-25(33-24(21)39)9-7-14-11-15(3-4-16(14)25)42-10-2-8-26(29,30)31/h3-6,11,22H,2,7-10,12-13H2,1H3,(H,32,38)(H,33,39)/t25-/m0/s1
InChIKeyRPVMDMILOXEIFY-VWLOTQADSA-N
MW628.58 g/mol
LogP3.43
Rot. Bonds9

About N-[(3S)-2'-[6-(difluoromethyl)pyridazin-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-(difluoromethyl)pyridazin-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 155116034) has the molecular formula C26H25F5N6O5S and a molecular weight of 628.58 g/mol. Its IUPAC name is N-[(3S)-2'-[6-(difluoromethyl)pyridazin-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-(difluoromethyl)pyridazin-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 CID155116034
Molecular FormulaC26H25F5N6O5S
Molecular Weight628.58 g/mol
Exact Mass628.15
IUPAC NameN-[(3S)-2'-[6-(difluoromethyl)pyridazin-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(C(F)F)nn1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C26H25F5N6O5S/c1-43(40,41)13-20(38)32-23-21-18(36-37(23)19-6-5-17(22(27)28)34-35-19)12-25(33-24(21)39)9-7-14-11-15(3-4-16(14)25)42-10-2-8-26(29,30)31/h3-6,11,22H,2,7-10,12-13H2,1H3,(H,32,38)(H,33,39)/t25-/m0/s1
InChIKeyRPVMDMILOXEIFY-VWLOTQADSA-N
XLogP3.43
TPSA145.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.58
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[(3S)-2'-[6-(difluoromethyl)pyridazin-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-(difluoromethyl)pyridazin-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 155116034) is N-[(3S)-2'-[6-(difluoromethyl)pyridazin-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-(difluoromethyl)pyridazin-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-(difluoromethyl)pyridazin-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(C(F)F)nn1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[(3S)-2'-[6-(difluoromethyl)pyridazin-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 RPVMDMILOXEIFY-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25F5N6O5S/c1-43(40,41)13-20(38)32-23-21-18(36-37(23)19-6-5-17(22(27)28)34-35-19)12-25(33-24(21)39)9-7-14-11-15(3-4-16(14)25)42-10-2-8-26(29,30)31/h3-6,11,22H,2,7-10,12-13H2,1H3,(H,32,38)(H,33,39)/t25-/m0/s1.
What are the key properties of N-[(3S)-2'-[6-(difluoromethyl)pyridazin-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-(difluoromethyl)pyridazin-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 628.58 g/mol, XLogP of 3.43, 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-(difluoromethyl)pyridazin-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 155116034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).