(3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol

C17H18F3N7O2 — CID 169156322

IUPAC(3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol
SMILESO[C@@H]1C[C@H](O)CN(c2cc(-c3n[nH]c4ccnc(NCC(F)(F)F)c34)ncn2)C1
InChIInChI=1S/C17H18F3N7O2/c18-17(19,20)7-22-16-14-11(1-2-21-16)25-26-15(14)12-4-13(24-8-23-12)27-5-9(28)3-10(29)6-27/h1-2,4,8-10,28-29H,3,5-7H2,(H,21,22)(H,25,26)/t9-,10+
InChIKeyWABYSAGCLMCFBP-AOOOYVTPSA-N
MW409.37 g/mol
LogP1.32
Rot. Bonds4

About (3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol

(3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol (PubChem CID 169156322) has the molecular formula C17H18F3N7O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is (3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol.

Molecular Properties

Compound Name(3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol
PubChem CID169156322
Molecular FormulaC17H18F3N7O2
Molecular Weight409.37 g/mol
Exact Mass409.15
IUPAC Name(3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol
SMILESO[C@@H]1C[C@H](O)CN(c2cc(-c3n[nH]c4ccnc(NCC(F)(F)F)c34)ncn2)C1
InChIInChI=1S/C17H18F3N7O2/c18-17(19,20)7-22-16-14-11(1-2-21-16)25-26-15(14)12-4-13(24-8-23-12)27-5-9(28)3-10(29)6-27/h1-2,4,8-10,28-29H,3,5-7H2,(H,21,22)(H,25,26)/t9-,10+
InChIKeyWABYSAGCLMCFBP-AOOOYVTPSA-N
XLogP1.32
TPSA123.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol?
The IUPAC name of (3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol (CID 169156322) is (3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol.
What is the SMILES notation for (3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol?
The canonical SMILES for (3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol is O[C@@H]1C[C@H](O)CN(c2cc(-c3n[nH]c4ccnc(NCC(F)(F)F)c34)ncn2)C1.
What is the InChIKey of (3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol?
The InChIKey is WABYSAGCLMCFBP-AOOOYVTPSA-N. The full InChI is InChI=1S/C17H18F3N7O2/c18-17(19,20)7-22-16-14-11(1-2-21-16)25-26-15(14)12-4-13(24-8-23-12)27-5-9(28)3-10(29)6-27/h1-2,4,8-10,28-29H,3,5-7H2,(H,21,22)(H,25,26)/t9-,10+.
What are the key properties of (3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol?
(3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol has a molecular weight of 409.37 g/mol, XLogP of 1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[6-[4-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrimidin-4-yl]piperidine-3,5-diol is sourced from PubChem (CID 169156322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).