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

C29H42F3N3O5 — CID 167221424

IUPAC(1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOc1cc(N[C@H]2[C@H]3OC[C@](CC4CC(CCC5CCC(CC6CCC6)C5)C4)(O3)[C@H](O)[C@@H]2O)nc(C(F)(F)F)n1
InChIInChI=1S/C29H42F3N3O5/c1-38-22-13-21(34-27(35-22)29(30,31)32)33-23-24(36)25(37)28(15-39-26(23)40-28)14-20-11-19(12-20)8-6-17-5-7-18(10-17)9-16-3-2-4-16/h13,16-20,23-26,36-37H,2-12,14-15H2,1H3,(H,33,34,35)/t17?,18?,19?,20?,23-,24-,25-,26+,28+/m1/s1
InChIKeyUXDRPRCVIMWGHL-SYCKZARCSA-N
MW569.67 g/mol
LogP4.93
Rot. Bonds10

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

(1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 167221424) has the molecular formula C29H42F3N3O5 and a molecular weight of 569.67 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID167221424
Molecular FormulaC29H42F3N3O5
Molecular Weight569.67 g/mol
Exact Mass569.31
IUPAC Name(1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOc1cc(N[C@H]2[C@H]3OC[C@](CC4CC(CCC5CCC(CC6CCC6)C5)C4)(O3)[C@H](O)[C@@H]2O)nc(C(F)(F)F)n1
InChIInChI=1S/C29H42F3N3O5/c1-38-22-13-21(34-27(35-22)29(30,31)32)33-23-24(36)25(37)28(15-39-26(23)40-28)14-20-11-19(12-20)8-6-17-5-7-18(10-17)9-16-3-2-4-16/h13,16-20,23-26,36-37H,2-12,14-15H2,1H3,(H,33,34,35)/t17?,18?,19?,20?,23-,24-,25-,26+,28+/m1/s1
InChIKeyUXDRPRCVIMWGHL-SYCKZARCSA-N
XLogP4.93
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

(1S,2R,3R,4R,5S)-1-[[3-[2-[3-(2-cyclobutylethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221919
(2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167222087
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 170982645
(1S,2R,3R,4R,5S)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399902
(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171400056
4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-2-carbonitrile
CID 170424588
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-[3-(cyclopentylmethyl)cyclopentyl]cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221425
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221669
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221916

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 167221424) is (1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is COc1cc(N[C@H]2[C@H]3OC[C@](CC4CC(CCC5CCC(CC6CCC6)C5)C4)(O3)[C@H](O)[C@@H]2O)nc(C(F)(F)F)n1.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is UXDRPRCVIMWGHL-SYCKZARCSA-N. The full InChI is InChI=1S/C29H42F3N3O5/c1-38-22-13-21(34-27(35-22)29(30,31)32)33-23-24(36)25(37)28(15-39-26(23)40-28)14-20-11-19(12-20)8-6-17-5-7-18(10-17)9-16-3-2-4-16/h13,16-20,23-26,36-37H,2-12,14-15H2,1H3,(H,33,34,35)/t17?,18?,19?,20?,23-,24-,25-,26+,28+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 569.67 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 167221424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).