(2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol

C22H24ClFN4O3S — CID 127036242

IUPAC(2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol
SMILESCc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4OCC[C@@H]4O)cc3Cl)s2)cc(NC(C)C)n1
InChIInChI=1S/C22H24ClFN4O3S/c1-11(2)25-20-7-13(6-12(3)26-20)21-27-28-22(32-21)14-8-16(24)18(9-15(14)23)31-10-19-17(29)4-5-30-19/h6-9,11,17,19,29H,4-5,10H2,1-3H3,(H,25,26)/t17-,19+/m0/s1
InChIKeyJFPKQYGTDPWBBT-PKOBYXMFSA-N
MW478.98 g/mol
LogP4.72
Rot. Bonds7

About (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol

(2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol (PubChem CID 127036242) has the molecular formula C22H24ClFN4O3S and a molecular weight of 478.98 g/mol. Its IUPAC name is (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol
PubChem CID127036242
Molecular FormulaC22H24ClFN4O3S
Molecular Weight478.98 g/mol
Exact Mass478.12
IUPAC Name(2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol
SMILESCc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4OCC[C@@H]4O)cc3Cl)s2)cc(NC(C)C)n1
InChIInChI=1S/C22H24ClFN4O3S/c1-11(2)25-20-7-13(6-12(3)26-20)21-27-28-22(32-21)14-8-16(24)18(9-15(14)23)31-10-19-17(29)4-5-30-19/h6-9,11,17,19,29H,4-5,10H2,1-3H3,(H,25,26)/t17-,19+/m0/s1
InChIKeyJFPKQYGTDPWBBT-PKOBYXMFSA-N
XLogP4.72
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol?
The IUPAC name of (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol (CID 127036242) is (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol.
What is the SMILES notation for (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol?
The canonical SMILES for (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol is Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4OCC[C@@H]4O)cc3Cl)s2)cc(NC(C)C)n1.
What is the InChIKey of (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol?
The InChIKey is JFPKQYGTDPWBBT-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H24ClFN4O3S/c1-11(2)25-20-7-13(6-12(3)26-20)21-27-28-22(32-21)14-8-16(24)18(9-15(14)23)31-10-19-17(29)4-5-30-19/h6-9,11,17,19,29H,4-5,10H2,1-3H3,(H,25,26)/t17-,19+/m0/s1.
What are the key properties of (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol?
(2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol has a molecular weight of 478.98 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]oxolan-3-ol is sourced from PubChem (CID 127036242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).