(2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol

C28H41ClF3N3O4 — CID 167221294

IUPAC(2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@]1(C2CCC(CCC3CC(CC4CCCC4)C3)C2)OC[C@H](Nc2nc(Cl)ncc2C(F)(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H41ClF3N3O4/c29-26-33-13-21(28(30,31)32)25(35-26)34-22-14-39-27(15-36,24(38)23(22)37)20-8-7-17(12-20)5-6-18-10-19(11-18)9-16-3-1-2-4-16/h13,16-20,22-24,36-38H,1-12,14-15H2,(H,33,34,35)/t17?,18?,19?,20?,22-,23+,24+,27+/m0/s1
InChIKeyXDPPBARTRCHVAS-HEJNQXMHSA-N
MW576.10 g/mol
LogP5.22
Rot. Bonds9

About (2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol

(2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 167221294) has the molecular formula C28H41ClF3N3O4 and a molecular weight of 576.10 g/mol. Its IUPAC name is (2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID167221294
Molecular FormulaC28H41ClF3N3O4
Molecular Weight576.10 g/mol
Exact Mass575.27
IUPAC Name(2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@]1(C2CCC(CCC3CC(CC4CCCC4)C3)C2)OC[C@H](Nc2nc(Cl)ncc2C(F)(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H41ClF3N3O4/c29-26-33-13-21(28(30,31)32)25(35-26)34-22-14-39-27(15-36,24(38)23(22)37)20-8-7-17(12-20)5-6-18-10-19(11-18)9-16-3-1-2-4-16/h13,16-20,22-24,36-38H,1-12,14-15H2,(H,33,34,35)/t17?,18?,19?,20?,22-,23+,24+,27+/m0/s1
InChIKeyXDPPBARTRCHVAS-HEJNQXMHSA-N
XLogP5.22
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.10
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol (CID 167221294) is (2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol is OC[C@]1(C2CCC(CCC3CC(CC4CCCC4)C3)C2)OC[C@H](Nc2nc(Cl)ncc2C(F)(F)F)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is XDPPBARTRCHVAS-HEJNQXMHSA-N. The full InChI is InChI=1S/C28H41ClF3N3O4/c29-26-33-13-21(28(30,31)32)25(35-26)34-22-14-39-27(15-36,24(38)23(22)37)20-8-7-17(12-20)5-6-18-10-19(11-18)9-16-3-1-2-4-16/h13,16-20,22-24,36-38H,1-12,14-15H2,(H,33,34,35)/t17?,18?,19?,20?,22-,23+,24+,27+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 576.10 g/mol, XLogP of 5.22, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 167221294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).