N-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide

C25H26F3N5O5S — CID 155115964

IUPACN-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@](C)(c2ccc(OCC(C)(F)F)cc2F)C3)nc1
InChIInChI=1S/C25H26F3N5O5S/c1-14-5-8-19(29-11-14)33-22(30-20(34)12-39(4,36)37)21-18(32-33)10-24(2,31-23(21)35)16-7-6-15(9-17(16)26)38-13-25(3,27)28/h5-9,11H,10,12-13H2,1-4H3,(H,30,34)(H,31,35)/t24-/m0/s1
InChIKeyMLJRKZNDCINDJL-DEOSSOPVSA-N
MW565.57 g/mol
LogP2.93
Rot. Bonds8

About N-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide

N-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide (PubChem CID 155115964) has the molecular formula C25H26F3N5O5S and a molecular weight of 565.57 g/mol. Its IUPAC name is N-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
PubChem CID155115964
Molecular FormulaC25H26F3N5O5S
Molecular Weight565.57 g/mol
Exact Mass565.16
IUPAC NameN-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@](C)(c2ccc(OCC(C)(F)F)cc2F)C3)nc1
InChIInChI=1S/C25H26F3N5O5S/c1-14-5-8-19(29-11-14)33-22(30-20(34)12-39(4,36)37)21-18(32-33)10-24(2,31-23(21)35)16-7-6-15(9-17(16)26)38-13-25(3,27)28/h5-9,11H,10,12-13H2,1-4H3,(H,30,34)(H,31,35)/t24-/m0/s1
InChIKeyMLJRKZNDCINDJL-DEOSSOPVSA-N
XLogP2.93
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide (CID 155115964) is N-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide is Cc1ccc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@](C)(c2ccc(OCC(C)(F)F)cc2F)C3)nc1.
What is the InChIKey of N-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
The InChIKey is MLJRKZNDCINDJL-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26F3N5O5S/c1-14-5-8-19(29-11-14)33-22(30-20(34)12-39(4,36)37)21-18(32-33)10-24(2,31-23(21)35)16-7-6-15(9-17(16)26)38-13-25(3,27)28/h5-9,11H,10,12-13H2,1-4H3,(H,30,34)(H,31,35)/t24-/m0/s1.
What are the key properties of N-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
N-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide has a molecular weight of 565.57 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-[4-(2,2-difluoropropoxy)-2-fluorophenyl]-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 155115964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).