(2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol

C20H22Cl2FN5O2S — CID 46928277

IUPAC(2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol
SMILESCC(C)N(C)c1cc(-c2nnc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)s2)cc(Cl)n1
InChIInChI=1S/C20H22Cl2FN5O2S/c1-10(2)28(3)18-5-11(4-17(22)25-18)19-26-27-20(31-19)13-6-15(23)16(7-14(13)21)30-9-12(24)8-29/h4-7,10,12,29H,8-9,24H2,1-3H3/t12-/m0/s1
InChIKeyPYLFVZRYQSSIGM-LBPRGKRZSA-N
MW486.40 g/mol
LogP4.26
Rot. Bonds8

About (2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol

(2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol (PubChem CID 46928277) has the molecular formula C20H22Cl2FN5O2S and a molecular weight of 486.40 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol
PubChem CID46928277
Molecular FormulaC20H22Cl2FN5O2S
Molecular Weight486.40 g/mol
Exact Mass485.09
IUPAC Name(2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol
SMILESCC(C)N(C)c1cc(-c2nnc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)s2)cc(Cl)n1
InChIInChI=1S/C20H22Cl2FN5O2S/c1-10(2)28(3)18-5-11(4-17(22)25-18)19-26-27-20(31-19)13-6-15(23)16(7-14(13)21)30-9-12(24)8-29/h4-7,10,12,29H,8-9,24H2,1-3H3/t12-/m0/s1
InChIKeyPYLFVZRYQSSIGM-LBPRGKRZSA-N
XLogP4.26
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol?
The IUPAC name of (2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol (CID 46928277) is (2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol?
The canonical SMILES for (2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol is CC(C)N(C)c1cc(-c2nnc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)s2)cc(Cl)n1.
What is the InChIKey of (2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol?
The InChIKey is PYLFVZRYQSSIGM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22Cl2FN5O2S/c1-10(2)28(3)18-5-11(4-17(22)25-18)19-26-27-20(31-19)13-6-15(23)16(7-14(13)21)30-9-12(24)8-29/h4-7,10,12,29H,8-9,24H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol?
(2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol has a molecular weight of 486.40 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-chloro-4-[5-[2-chloro-6-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol is sourced from PubChem (CID 46928277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).