(2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine

C22H20F3N5S — CID 87403917

IUPAC(2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
SMILESCC(F)(F)c1ccc(C[C@@H](N)CNc2ncc(-c3ccc4cnc(F)cc4c3)s2)cn1
InChIInChI=1S/C22H20F3N5S/c1-22(24,25)19-5-2-13(9-27-19)6-17(26)11-29-21-30-12-18(31-21)14-3-4-15-10-28-20(23)8-16(15)7-14/h2-5,7-10,12,17H,6,11,26H2,1H3,(H,29,30)/t17-/m1/s1
InChIKeyUSGNVEMUGZKPGZ-QGZVFWFLSA-N
MW443.50 g/mol
LogP4.99
Rot. Bonds7

About (2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine

(2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine (PubChem CID 87403917) has the molecular formula C22H20F3N5S and a molecular weight of 443.50 g/mol. Its IUPAC name is (2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
PubChem CID87403917
Molecular FormulaC22H20F3N5S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name(2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
SMILESCC(F)(F)c1ccc(C[C@@H](N)CNc2ncc(-c3ccc4cnc(F)cc4c3)s2)cn1
InChIInChI=1S/C22H20F3N5S/c1-22(24,25)19-5-2-13(9-27-19)6-17(26)11-29-21-30-12-18(31-21)14-3-4-15-10-28-20(23)8-16(15)7-14/h2-5,7-10,12,17H,6,11,26H2,1H3,(H,29,30)/t17-/m1/s1
InChIKeyUSGNVEMUGZKPGZ-QGZVFWFLSA-N
XLogP4.99
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The IUPAC name of (2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine (CID 87403917) is (2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for (2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for (2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine is CC(F)(F)c1ccc(C[C@@H](N)CNc2ncc(-c3ccc4cnc(F)cc4c3)s2)cn1.
What is the InChIKey of (2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The InChIKey is USGNVEMUGZKPGZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20F3N5S/c1-22(24,25)19-5-2-13(9-27-19)6-17(26)11-29-21-30-12-18(31-21)14-3-4-15-10-28-20(23)8-16(15)7-14/h2-5,7-10,12,17H,6,11,26H2,1H3,(H,29,30)/t17-/m1/s1.
What are the key properties of (2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
(2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine has a molecular weight of 443.50 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 87403917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).