(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

C21H21ClFN5O2S — CID 127036240

IUPAC(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
SMILESCc1cc(-c2nnc(-c3cc(F)c(O[C@@H]4CNC(=O)C4)cc3Cl)s2)cc(NC(C)C)n1
InChIInChI=1S/C21H21ClFN5O2S/c1-10(2)25-18-5-12(4-11(3)26-18)20-27-28-21(31-20)14-7-16(23)17(8-15(14)22)30-13-6-19(29)24-9-13/h4-5,7-8,10,13H,6,9H2,1-3H3,(H,24,29)(H,25,26)/t13-/m0/s1
InChIKeyVSOIZIDEMKQTBD-ZDUSSCGKSA-N
MW461.95 g/mol
LogP4.46
Rot. Bonds6

About (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

(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 (PubChem CID 127036240) has the molecular formula C21H21ClFN5O2S and a molecular weight of 461.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127036240
Molecular FormulaC21H21ClFN5O2S
Molecular Weight461.95 g/mol
Exact Mass461.11
IUPAC Name(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
SMILESCc1cc(-c2nnc(-c3cc(F)c(O[C@@H]4CNC(=O)C4)cc3Cl)s2)cc(NC(C)C)n1
InChIInChI=1S/C21H21ClFN5O2S/c1-10(2)25-18-5-12(4-11(3)26-18)20-27-28-21(31-20)14-7-16(23)17(8-15(14)22)30-13-6-19(29)24-9-13/h4-5,7-8,10,13H,6,9H2,1-3H3,(H,24,29)(H,25,26)/t13-/m0/s1
InChIKeyVSOIZIDEMKQTBD-ZDUSSCGKSA-N
XLogP4.46
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-c2nnc(-c3cc(F)c(O[C@@H]4CNC(=O)C4)cc3Cl)s2)cc(NC(C)C)n1.
What is the InChIKey of (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?
The InChIKey is VSOIZIDEMKQTBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClFN5O2S/c1-10(2)25-18-5-12(4-11(3)26-18)20-27-28-21(31-20)14-7-16(23)17(8-15(14)22)30-13-6-19(29)24-9-13/h4-5,7-8,10,13H,6,9H2,1-3H3,(H,24,29)(H,25,26)/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.95 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127036240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).