(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

C24H24F4N8O3 — CID 176759134

IUPAC(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
SMILESCOc1cc(F)c(-c2cc(Oc3cnn4c(N)ncnc34)c(N3CCC[C@@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C24H24F4N8O3/c1-38-17-6-13(25)12(5-14(17)26)15-7-18(39-19-9-34-36-22(19)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
InChIKeyDXSXMNHFFQITJT-YKSBVNFPSA-N
MW548.50 g/mol
LogP2.77
Rot. Bonds7

About (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

(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 (PubChem CID 176759134) has the molecular formula C24H24F4N8O3 and a molecular weight of 548.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176759134
Molecular FormulaC24H24F4N8O3
Molecular Weight548.50 g/mol
Exact Mass548.19
IUPAC Name(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
SMILESCOc1cc(F)c(-c2cc(Oc3cnn4c(N)ncnc34)c(N3CCC[C@@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C24H24F4N8O3/c1-38-17-6-13(25)12(5-14(17)26)15-7-18(39-19-9-34-36-22(19)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
InChIKeyDXSXMNHFFQITJT-YKSBVNFPSA-N
XLogP2.77
TPSA149.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.50
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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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-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrazolo[3,4-b]pyrazin-1-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176734162
[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
(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
(1S)-1-[(3R)-3-amino-1-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170601091
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
[[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
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
[[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 N-benzylcarbamate
CID 176591557
[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
(1S)-1-[(3R)-3-amino-1-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol
CID 170601130

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(F)c(-c2cc(Oc3cnn4c(N)ncnc34)c(N3CCC[C@@](N)([C@H](O)C(F)F)C3)cn2)cc1F.
What is the InChIKey of (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?
The InChIKey is DXSXMNHFFQITJT-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H24F4N8O3/c1-38-17-6-13(25)12(5-14(17)26)15-7-18(39-19-9-34-36-22(19)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-[(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?
(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 has a molecular weight of 548.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176759134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).