[(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid

C20H16F4N6O2S — CID 87403873

IUPAC[(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C20H16F4N6O2S/c21-17-4-13-3-11(1-2-12(13)5-25-17)15-7-27-18(33-15)26-6-14(29-19(31)32)8-30-9-16(28-10-30)20(22,23)24/h1-5,7,9-10,14,29H,6,8H2,(H,26,27)(H,31,32)/t14-/m1/s1
InChIKeyRWJVMKYGCWUYHE-CQSZACIVSA-N
MW480.45 g/mol
LogP4.46
Rot. Bonds7

About [(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid

[(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid (PubChem CID 87403873) has the molecular formula C20H16F4N6O2S and a molecular weight of 480.45 g/mol. Its IUPAC name is [(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid
PubChem CID87403873
Molecular FormulaC20H16F4N6O2S
Molecular Weight480.45 g/mol
Exact Mass480.10
IUPAC Name[(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C20H16F4N6O2S/c21-17-4-13-3-11(1-2-12(13)5-25-17)15-7-27-18(33-15)26-6-14(29-19(31)32)8-30-9-16(28-10-30)20(22,23)24/h1-5,7,9-10,14,29H,6,8H2,(H,26,27)(H,31,32)/t14-/m1/s1
InChIKeyRWJVMKYGCWUYHE-CQSZACIVSA-N
XLogP4.46
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid (CID 87403873) is [(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid is O=C(O)N[C@H](CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cn1cnc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid?
The InChIKey is RWJVMKYGCWUYHE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H16F4N6O2S/c21-17-4-13-3-11(1-2-12(13)5-25-17)15-7-27-18(33-15)26-6-14(29-19(31)32)8-30-9-16(28-10-30)20(22,23)24/h1-5,7,9-10,14,29H,6,8H2,(H,26,27)(H,31,32)/t14-/m1/s1.
What are the key properties of [(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid?
[(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid has a molecular weight of 480.45 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 87403873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).