N-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide

C24H22F5N7O4S — CID 155116009

IUPACN-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide
SMILES[H]N=S(C)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C(F)F)nn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C24H22F5N7O4S/c1-41(30,39)10-18(37)31-21-19-16(35-36(21)17-5-4-15(20(25)26)33-34-17)9-23(32-22(19)38)7-6-12-8-13(2-3-14(12)23)40-11-24(27,28)29/h2-5,8,20,30H,6-7,9-11H2,1H3,(H,31,37)(H,32,38)/t23-,41?/m0/s1
InChIKeyLSQZFCZNSLKAMT-OYHTZHFSSA-N
MW599.54 g/mol
LogP3.28
Rot. Bonds7

About N-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide

N-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide (PubChem CID 155116009) has the molecular formula C24H22F5N7O4S and a molecular weight of 599.54 g/mol. Its IUPAC name is N-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide
PubChem CID155116009
Molecular FormulaC24H22F5N7O4S
Molecular Weight599.54 g/mol
Exact Mass599.14
IUPAC NameN-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide
SMILES[H]N=S(C)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C(F)F)nn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C24H22F5N7O4S/c1-41(30,39)10-18(37)31-21-19-16(35-36(21)17-5-4-15(20(25)26)33-34-17)9-23(32-22(19)38)7-6-12-8-13(2-3-14(12)23)40-11-24(27,28)29/h2-5,8,20,30H,6-7,9-11H2,1H3,(H,31,37)(H,32,38)/t23-,41?/m0/s1
InChIKeyLSQZFCZNSLKAMT-OYHTZHFSSA-N
XLogP3.28
TPSA151.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.54
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide?
The IUPAC name of N-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide (CID 155116009) is N-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide.
What is the SMILES notation for N-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide?
The canonical SMILES for N-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide is [H]N=S(C)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C(F)F)nn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide?
The InChIKey is LSQZFCZNSLKAMT-OYHTZHFSSA-N. The full InChI is InChI=1S/C24H22F5N7O4S/c1-41(30,39)10-18(37)31-21-19-16(35-36(21)17-5-4-15(20(25)26)33-34-17)9-23(32-22(19)38)7-6-12-8-13(2-3-14(12)23)40-11-24(27,28)29/h2-5,8,20,30H,6-7,9-11H2,1H3,(H,31,37)(H,32,38)/t23-,41?/m0/s1.
What are the key properties of N-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide?
N-[(3S)-2'-[6-(difluoromethyl)pyridazin-3-yl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide has a molecular weight of 599.54 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 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-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(methylsulfonimidoyl)acetamide is sourced from PubChem (CID 155116009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).