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

C25H22F5N5O5S — CID 146608280

IUPACN-[(3S)-2'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)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)cn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C25H22F5N5O5S/c1-41(38,39)11-19(36)32-22-20-17(34-35(22)18-5-2-14(10-31-18)21(26)27)9-24(33-23(20)37)7-6-13-8-15(3-4-16(13)24)40-12-25(28,29)30/h2-5,8,10,21H,6-7,9,11-12H2,1H3,(H,32,36)(H,33,37)/t24-/m0/s1
InChIKeyXINOOKDZBWPVKK-DEOSSOPVSA-N
MW599.54 g/mol
LogP3.26
Rot. Bonds7

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

N-[(3S)-2'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 146608280) has the molecular formula C25H22F5N5O5S and a molecular weight of 599.54 g/mol. Its IUPAC name is N-[(3S)-2'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(3S)-2'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID146608280
Molecular FormulaC25H22F5N5O5S
Molecular Weight599.54 g/mol
Exact Mass599.13
IUPAC NameN-[(3S)-2'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)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)cn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C25H22F5N5O5S/c1-41(38,39)11-19(36)32-22-20-17(34-35(22)18-5-2-14(10-31-18)21(26)27)9-24(33-23(20)37)7-6-13-8-15(3-4-16(13)24)40-12-25(28,29)30/h2-5,8,10,21H,6-7,9,11-12H2,1H3,(H,32,36)(H,33,37)/t24-/m0/s1
InChIKeyXINOOKDZBWPVKK-DEOSSOPVSA-N
XLogP3.26
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(3S)-2'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 146608280) is N-[(3S)-2'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)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'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(3S)-2'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)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)cn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[(3S)-2'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is XINOOKDZBWPVKK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22F5N5O5S/c1-41(38,39)11-19(36)32-22-20-17(34-35(22)18-5-2-14(10-31-18)21(26)27)9-24(33-23(20)37)7-6-13-8-15(3-4-16(13)24)40-12-25(28,29)30/h2-5,8,10,21H,6-7,9,11-12H2,1H3,(H,32,36)(H,33,37)/t24-/m0/s1.
What are the key properties of N-[(3S)-2'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(3S)-2'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 599.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2'-[5-(difluoromethyl)-2-pyridinyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 146608280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).