(3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol

C20H26F3N7O2 — CID 171557564

IUPAC(3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
SMILESCN1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)nc2)CC1
InChIInChI=1S/C20H26F3N7O2/c1-28-4-6-29(7-5-28)13-2-3-18(25-8-13)30-11-14(19(32)15(31)12-30)26-17-10-24-9-16(27-17)20(21,22)23/h2-3,8-10,14-15,19,31-32H,4-7,11-12H2,1H3,(H,26,27)/t14-,15-,19+/m0/s1
InChIKeyYGVDCEABNNKGPT-YZVOILCLSA-N
MW453.47 g/mol
LogP0.66
Rot. Bonds4

About (3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol

(3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol (PubChem CID 171557564) has the molecular formula C20H26F3N7O2 and a molecular weight of 453.47 g/mol. Its IUPAC name is (3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
PubChem CID171557564
Molecular FormulaC20H26F3N7O2
Molecular Weight453.47 g/mol
Exact Mass453.21
IUPAC Name(3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
SMILESCN1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)nc2)CC1
InChIInChI=1S/C20H26F3N7O2/c1-28-4-6-29(7-5-28)13-2-3-18(25-8-13)30-11-14(19(32)15(31)12-30)26-17-10-24-9-16(27-17)20(21,22)23/h2-3,8-10,14-15,19,31-32H,4-7,11-12H2,1H3,(H,26,27)/t14-,15-,19+/m0/s1
InChIKeyYGVDCEABNNKGPT-YZVOILCLSA-N
XLogP0.66
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol with MolForge

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Related Compounds

5-[[4-[3-(2,3-Dihydroxypropylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 152165038
1-(6-(2-Hydroxyethylamino)pyridin-3-yl)-3-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)urea
CID 71238361
1-[4-[[2-(Trifluoromethyl)pyridin-4-yl]amino]-6-[[6-(trifluoromethyl)pyridin-2-yl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol
CID 160875902
2-[3-[[5-(Pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]propane-1,3-diol
CID 110256886
(2S)-1-[4-[(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]piperidin-1-yl]butan-2-ol
CID 97059179
(3S,4S)-4-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]-1-(pyridin-2-ylmethyl)piperidin-3-ol
CID 164632509
(S)-1-{2-[1-(4-Fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyridin-4-yl}-4-(hydroxymethyl)piperidin-4-ol
CID 46865697
1-[2-[1-(4-Fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-4-(hydroxymethyl)piperidin-4-ol
CID 67007011
(2S)-3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]butane-1,2-diol
CID 68334558
1-[6-(3-Hydroxyazetidin-1-yl)pyridin-3-yl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237899
1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridin-3-yl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71238036
1-[6-(3-Hydroxypyrrolidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 71238037

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The IUPAC name of (3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol (CID 171557564) is (3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The canonical SMILES for (3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol is CN1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)nc2)CC1.
What is the InChIKey of (3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The InChIKey is YGVDCEABNNKGPT-YZVOILCLSA-N. The full InChI is InChI=1S/C20H26F3N7O2/c1-28-4-6-29(7-5-28)13-2-3-18(25-8-13)30-11-14(19(32)15(31)12-30)26-17-10-24-9-16(27-17)20(21,22)23/h2-3,8-10,14-15,19,31-32H,4-7,11-12H2,1H3,(H,26,27)/t14-,15-,19+/m0/s1.
What are the key properties of (3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
(3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol has a molecular weight of 453.47 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol is sourced from PubChem (CID 171557564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).