(2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol

C23H20F4N4OS — CID 58488245

IUPAC(2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESN[C@H](CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)[C@@H](CO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F4N4OS/c24-21-8-16-7-14(1-2-15(16)9-29-21)20-11-31-22(33-20)30-10-19(28)18(12-32)13-3-5-17(6-4-13)23(25,26)27/h1-9,11,18-19,32H,10,12,28H2,(H,30,31)/t18-,19+/m0/s1
InChIKeyRQYINAURMKRRKP-RBUKOAKNSA-N
MW476.50 g/mol
LogP5.03
Rot. Bonds7

About (2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol

(2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 58488245) has the molecular formula C23H20F4N4OS and a molecular weight of 476.50 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID58488245
Molecular FormulaC23H20F4N4OS
Molecular Weight476.50 g/mol
Exact Mass476.13
IUPAC Name(2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESN[C@H](CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)[C@@H](CO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F4N4OS/c24-21-8-16-7-14(1-2-15(16)9-29-21)20-11-31-22(33-20)30-10-19(28)18(12-32)13-3-5-17(6-4-13)23(25,26)27/h1-9,11,18-19,32H,10,12,28H2,(H,30,31)/t18-,19+/m0/s1
InChIKeyRQYINAURMKRRKP-RBUKOAKNSA-N
XLogP5.03
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.03
H-Bond Donors ≤ 53
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 (2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of (2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol (CID 58488245) is (2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for (2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for (2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol is N[C@H](CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)[C@@H](CO)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is RQYINAURMKRRKP-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H20F4N4OS/c24-21-8-16-7-14(1-2-15(16)9-29-21)20-11-31-22(33-20)30-10-19(28)18(12-32)13-3-5-17(6-4-13)23(25,26)27/h1-9,11,18-19,32H,10,12,28H2,(H,30,31)/t18-,19+/m0/s1.
What are the key properties of (2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol?
(2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 476.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 58488245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).