N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide

C24H25F4N5O6S — CID 155613802

IUPACN-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
SMILESCc1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@](C)(c2ccc(OCCCC(F)(F)F)cc2F)C3)no1
InChIInChI=1S/C24H25F4N5O6S/c1-13-9-18(32-39-13)33-21(29-19(34)12-40(3,36)37)20-17(31-33)11-23(2,30-22(20)35)15-6-5-14(10-16(15)25)38-8-4-7-24(26,27)28/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,29,34)(H,30,35)/t23-/m0/s1
InChIKeyPVKZAMMMPLKELY-QHCPKHFHSA-N
MW587.55 g/mol
LogP3.21
Rot. Bonds9

About N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide

N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide (PubChem CID 155613802) has the molecular formula C24H25F4N5O6S and a molecular weight of 587.55 g/mol. Its IUPAC name is N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
PubChem CID155613802
Molecular FormulaC24H25F4N5O6S
Molecular Weight587.55 g/mol
Exact Mass587.15
IUPAC NameN-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
SMILESCc1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@](C)(c2ccc(OCCCC(F)(F)F)cc2F)C3)no1
InChIInChI=1S/C24H25F4N5O6S/c1-13-9-18(32-39-13)33-21(29-19(34)12-40(3,36)37)20-17(31-33)11-23(2,30-22(20)35)15-6-5-14(10-16(15)25)38-8-4-7-24(26,27)28/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,29,34)(H,30,35)/t23-/m0/s1
InChIKeyPVKZAMMMPLKELY-QHCPKHFHSA-N
XLogP3.21
TPSA145.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.55
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide (CID 155613802) is N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide is Cc1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@](C)(c2ccc(OCCCC(F)(F)F)cc2F)C3)no1.
What is the InChIKey of N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
The InChIKey is PVKZAMMMPLKELY-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25F4N5O6S/c1-13-9-18(32-39-13)33-21(29-19(34)12-40(3,36)37)20-17(31-33)11-23(2,30-22(20)35)15-6-5-14(10-16(15)25)38-8-4-7-24(26,27)28/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,29,34)(H,30,35)/t23-/m0/s1.
What are the key properties of N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide has a molecular weight of 587.55 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 155613802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).