(2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol

C22H32F2N2O4 — CID 166975488

IUPAC(2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol
SMILESCO[C@H]1O[C@H](C2CCC(CCC3CCC3)C2)[C@H](O)[C@H](O)[C@@H]1Nc1ncc(F)cc1F
InChIInChI=1S/C22H32F2N2O4/c1-29-22-17(26-21-16(24)10-15(23)11-25-21)18(27)19(28)20(30-22)14-8-7-13(9-14)6-5-12-3-2-4-12/h10-14,17-20,22,27-28H,2-9H2,1H3,(H,25,26)/t13?,14?,17-,18+,19+,20+,22-/m0/s1
InChIKeyZTPCTVIMKMQXTE-GNPOIBLNSA-N
MW426.50 g/mol
LogP3.23
Rot. Bonds7

About (2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol

(2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol (PubChem CID 166975488) has the molecular formula C22H32F2N2O4 and a molecular weight of 426.50 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol
PubChem CID166975488
Molecular FormulaC22H32F2N2O4
Molecular Weight426.50 g/mol
Exact Mass426.23
IUPAC Name(2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol
SMILESCO[C@H]1O[C@H](C2CCC(CCC3CCC3)C2)[C@H](O)[C@H](O)[C@@H]1Nc1ncc(F)cc1F
InChIInChI=1S/C22H32F2N2O4/c1-29-22-17(26-21-16(24)10-15(23)11-25-21)18(27)19(28)20(30-22)14-8-7-13(9-14)6-5-12-3-2-4-12/h10-14,17-20,22,27-28H,2-9H2,1H3,(H,25,26)/t13?,14?,17-,18+,19+,20+,22-/m0/s1
InChIKeyZTPCTVIMKMQXTE-GNPOIBLNSA-N
XLogP3.23
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol (CID 166975488) is (2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol is CO[C@H]1O[C@H](C2CCC(CCC3CCC3)C2)[C@H](O)[C@H](O)[C@@H]1Nc1ncc(F)cc1F.
What is the InChIKey of (2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol?
The InChIKey is ZTPCTVIMKMQXTE-GNPOIBLNSA-N. The full InChI is InChI=1S/C22H32F2N2O4/c1-29-22-17(26-21-16(24)10-15(23)11-25-21)18(27)19(28)20(30-22)14-8-7-13(9-14)6-5-12-3-2-4-12/h10-14,17-20,22,27-28H,2-9H2,1H3,(H,25,26)/t13?,14?,17-,18+,19+,20+,22-/m0/s1.
What are the key properties of (2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol?
(2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol has a molecular weight of 426.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(3,5-difluoro-2-pyridinyl)amino]-6-methoxyoxane-3,4-diol is sourced from PubChem (CID 166975488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).