(1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C23H30F3N5O4 — CID 176953480

IUPAC(1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCC(C)Cc1cnc([C@@H](C)NC[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)nc1
InChIInChI=1S/C23H30F3N5O4/c1-12(2)7-14-8-27-20(28-9-14)13(3)29-10-22-11-34-21(35-22)17(18(32)19(22)33)31-16-6-4-5-15(30-16)23(24,25)26/h4-6,8-9,12-13,17-19,21,29,32-33H,7,10-11H2,1-3H3,(H,30,31)/t13-,17-,18-,19-,21+,22+/m1/s1
InChIKeyBSRZUAJQXSXUDX-KXQAUYRJSA-N
MW497.52 g/mol
LogP2.07
Rot. Bonds8

About (1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 176953480) has the molecular formula C23H30F3N5O4 and a molecular weight of 497.52 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID176953480
Molecular FormulaC23H30F3N5O4
Molecular Weight497.52 g/mol
Exact Mass497.22
IUPAC Name(1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCC(C)Cc1cnc([C@@H](C)NC[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)nc1
InChIInChI=1S/C23H30F3N5O4/c1-12(2)7-14-8-27-20(28-9-14)13(3)29-10-22-11-34-21(35-22)17(18(32)19(22)33)31-16-6-4-5-15(30-16)23(24,25)26/h4-6,8-9,12-13,17-19,21,29,32-33H,7,10-11H2,1-3H3,(H,30,31)/t13-,17-,18-,19-,21+,22+/m1/s1
InChIKeyBSRZUAJQXSXUDX-KXQAUYRJSA-N
XLogP2.07
TPSA121.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol 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,2S,3S,4R,5R)-2-[(3-fluoro-4-pyridinyl)methylamino]-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 132353079
(1S,2R,3R,4R,5S)-4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221780
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221786
(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399982
[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol
CID 171556702
(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171557281
(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171557598
(2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171558102
N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine
CID 171558883
(1S,2R,3R,4R,5S)-1-(6-aminohexoxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176208808
(1S,2R,3R,4R,5S)-1-(6-azidohexoxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176208825
N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide
CID 176953128

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 176953480) is (1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is CC(C)Cc1cnc([C@@H](C)NC[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)nc1.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is BSRZUAJQXSXUDX-KXQAUYRJSA-N. The full InChI is InChI=1S/C23H30F3N5O4/c1-12(2)7-14-8-27-20(28-9-14)13(3)29-10-22-11-34-21(35-22)17(18(32)19(22)33)31-16-6-4-5-15(30-16)23(24,25)26/h4-6,8-9,12-13,17-19,21,29,32-33H,7,10-11H2,1-3H3,(H,30,31)/t13-,17-,18-,19-,21+,22+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 497.52 g/mol, XLogP of 2.07, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 176953480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).