(1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

C24H24F4N8O4S — CID 176759123

IUPAC(1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCOc1c(F)cc(-c2cc(S(=O)(=O)c3cnn4c(N)ncnc34)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C24H24F4N8O4S/c1-40-19-13(25)5-12(6-14(19)26)15-7-17(41(38,39)18-9-34-36-22(18)32-11-33-23(36)29)16(8-31-15)35-4-2-3-24(30,10-35)20(37)21(27)28/h5-9,11,20-21,37H,2-4,10,30H2,1H3,(H2,29,32,33)/t20-,24-/m1/s1
InChIKeyPYZBLCITTUVAPB-HYBUGGRVSA-N
MW596.57 g/mol
LogP1.81
Rot. Bonds7

About (1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

(1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 176759123) has the molecular formula C24H24F4N8O4S and a molecular weight of 596.57 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
PubChem CID176759123
Molecular FormulaC24H24F4N8O4S
Molecular Weight596.57 g/mol
Exact Mass596.16
IUPAC Name(1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCOc1c(F)cc(-c2cc(S(=O)(=O)c3cnn4c(N)ncnc34)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C24H24F4N8O4S/c1-40-19-13(25)5-12(6-14(19)26)15-7-17(41(38,39)18-9-34-36-22(18)32-11-33-23(36)29)16(8-31-15)35-4-2-3-24(30,10-35)20(37)21(27)28/h5-9,11,20-21,37H,2-4,10,30H2,1H3,(H2,29,32,33)/t20-,24-/m1/s1
InChIKeyPYZBLCITTUVAPB-HYBUGGRVSA-N
XLogP1.81
TPSA174.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.57
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176759138
(1S)-1-[(3S)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)oxy-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176759134
1-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]ethyl butan-2-yl carbonate
CID 176591529
[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] methyl carbonate
CID 176591402
(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(5-fluoro-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 164850545
1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170347847
N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide
CID 176591514
(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170601042
[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate
CID 176591462
(1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-[[6-[di(propan-2-yloxy)phosphorylmethylamino]purin-9-yl]methyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176591617
9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine
CID 176591618
[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate
CID 176591655

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The IUPAC name of (1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (CID 176759123) is (1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.
What is the SMILES notation for (1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The canonical SMILES for (1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is COc1c(F)cc(-c2cc(S(=O)(=O)c3cnn4c(N)ncnc34)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F.
What is the InChIKey of (1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The InChIKey is PYZBLCITTUVAPB-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H24F4N8O4S/c1-40-19-13(25)5-12(6-14(19)26)15-7-17(41(38,39)18-9-34-36-22(18)32-11-33-23(36)29)16(8-31-15)35-4-2-3-24(30,10-35)20(37)21(27)28/h5-9,11,20-21,37H,2-4,10,30H2,1H3,(H2,29,32,33)/t20-,24-/m1/s1.
What are the key properties of (1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
(1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 596.57 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 176759123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).