(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

C25H25F4N7O2 — CID 176734162

IUPAC(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
SMILESCOc1cc(F)c(-c2cc(Cn3ncc4nccnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C25H25F4N7O2/c1-38-21-9-16(26)15(8-17(21)27)18-7-14(12-36-24-19(10-34-36)31-4-5-32-24)20(11-33-18)35-6-2-3-25(30,13-35)22(37)23(28)29/h4-5,7-11,22-23,37H,2-3,6,12-13,30H2,1H3/t22-,25-/m1/s1
InChIKeyZBJBGUDNNPYRMG-RCZVLFRGSA-N
MW531.51 g/mol
LogP3.15
Rot. Bonds7

About (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

(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 (PubChem CID 176734162) has the molecular formula C25H25F4N7O2 and a molecular weight of 531.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176734162
Molecular FormulaC25H25F4N7O2
Molecular Weight531.51 g/mol
Exact Mass531.20
IUPAC Name(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
SMILESCOc1cc(F)c(-c2cc(Cn3ncc4nccnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C25H25F4N7O2/c1-38-21-9-16(26)15(8-17(21)27)18-7-14(12-36-24-19(10-34-36)31-4-5-32-24)20(11-33-18)35-6-2-3-25(30,13-35)22(37)23(28)29/h4-5,7-11,22-23,37H,2-3,6,12-13,30H2,1H3/t22-,25-/m1/s1
InChIKeyZBJBGUDNNPYRMG-RCZVLFRGSA-N
XLogP3.15
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
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-[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
[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
[[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-[(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-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176591615
(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
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
4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine
CID 176759186

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(F)c(-c2cc(Cn3ncc4nccnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F.
What is the InChIKey of (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?
The InChIKey is ZBJBGUDNNPYRMG-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H25F4N7O2/c1-38-21-9-16(26)15(8-17(21)27)18-7-14(12-36-24-19(10-34-36)31-4-5-32-24)20(11-33-18)35-6-2-3-25(30,13-35)22(37)23(28)29/h4-5,7-11,22-23,37H,2-3,6,12-13,30H2,1H3/t22-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 531.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176734162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).