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

C21H22ClFN4O3S — CID 127034810

IUPAC(3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol
SMILESCc1cc(-c2nnc(-c3cc(F)c(O[C@H]4COC[C@H]4O)cc3Cl)s2)cc(NC(C)C)n1
InChIInChI=1S/C21H22ClFN4O3S/c1-10(2)24-19-5-12(4-11(3)25-19)20-26-27-21(31-20)13-6-15(23)17(7-14(13)22)30-18-9-29-8-16(18)28/h4-7,10,16,18,28H,8-9H2,1-3H3,(H,24,25)/t16-,18+/m1/s1
InChIKeyCHPSZIOBBIFCFX-AEFFLSMTSA-N
MW464.95 g/mol
LogP4.33
Rot. Bonds6

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

(3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol (PubChem CID 127034810) has the molecular formula C21H22ClFN4O3S and a molecular weight of 464.95 g/mol. Its IUPAC name is (3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol
PubChem CID127034810
Molecular FormulaC21H22ClFN4O3S
Molecular Weight464.95 g/mol
Exact Mass464.11
IUPAC Name(3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol
SMILESCc1cc(-c2nnc(-c3cc(F)c(O[C@H]4COC[C@H]4O)cc3Cl)s2)cc(NC(C)C)n1
InChIInChI=1S/C21H22ClFN4O3S/c1-10(2)24-19-5-12(4-11(3)25-19)20-26-27-21(31-20)13-6-15(23)17(7-14(13)22)30-18-9-29-8-16(18)28/h4-7,10,16,18,28H,8-9H2,1-3H3,(H,24,25)/t16-,18+/m1/s1
InChIKeyCHPSZIOBBIFCFX-AEFFLSMTSA-N
XLogP4.33
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol
CID 124173228
(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-methyl-5-propan-2-yloxy-2-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol
CID 124173030
(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol
CID 124173031
(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol
CID 124173226
(4S)-4-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one
CID 127035167
(5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one
CID 127036062
(4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]pyrrolidin-2-one
CID 127036240
(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
1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-4-yl]ethanone
CID 127036459
(6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one
CID 127037053
(5R)-5-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]piperidin-2-one
CID 127037055
(5S)-5-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]piperidin-2-one
CID 127037195

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol (CID 127034810) is (3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol is Cc1cc(-c2nnc(-c3cc(F)c(O[C@H]4COC[C@H]4O)cc3Cl)s2)cc(NC(C)C)n1.
What is the InChIKey of (3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol?
The InChIKey is CHPSZIOBBIFCFX-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H22ClFN4O3S/c1-10(2)24-19-5-12(4-11(3)25-19)20-26-27-21(31-20)13-6-15(23)17(7-14(13)22)30-18-9-29-8-16(18)28/h4-7,10,16,18,28H,8-9H2,1-3H3,(H,24,25)/t16-,18+/m1/s1.
What are the key properties of (3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol?
(3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol has a molecular weight of 464.95 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]oxolan-3-ol is sourced from PubChem (CID 127034810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).