(2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine

C23H21F4N5OS — CID 46847158

IUPAC(2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine
SMILESCOCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)nc2)sc1-c1ccc2cnc(F)cc2c1
InChIInChI=1S/C23H21F4N5OS/c1-33-12-18-21(14-3-4-15-10-30-20(24)8-16(15)7-14)34-22(32-18)31-11-17(28)6-13-2-5-19(29-9-13)23(25,26)27/h2-5,7-10,17H,6,11-12,28H2,1H3,(H,31,32)/t17-/m0/s1
InChIKeyNJSRRWFQGMRPFO-KRWDZBQOSA-N
MW491.51 g/mol
LogP5.04
Rot. Bonds8

About (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine

(2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine (PubChem CID 46847158) has the molecular formula C23H21F4N5OS and a molecular weight of 491.51 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine
PubChem CID46847158
Molecular FormulaC23H21F4N5OS
Molecular Weight491.51 g/mol
Exact Mass491.14
IUPAC Name(2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine
SMILESCOCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)nc2)sc1-c1ccc2cnc(F)cc2c1
InChIInChI=1S/C23H21F4N5OS/c1-33-12-18-21(14-3-4-15-10-30-20(24)8-16(15)7-14)34-22(32-18)31-11-17(28)6-13-2-5-19(29-9-13)23(25,26)27/h2-5,7-10,17H,6,11-12,28H2,1H3,(H,31,32)/t17-/m0/s1
InChIKeyNJSRRWFQGMRPFO-KRWDZBQOSA-N
XLogP5.04
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.04
H-Bond Donors ≤ 52
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 (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine (CID 46847158) is (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine is COCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)nc2)sc1-c1ccc2cnc(F)cc2c1.
What is the InChIKey of (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine?
The InChIKey is NJSRRWFQGMRPFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21F4N5OS/c1-33-12-18-21(14-3-4-15-10-30-20(24)8-16(15)7-14)34-22(32-18)31-11-17(28)6-13-2-5-19(29-9-13)23(25,26)27/h2-5,7-10,17H,6,11-12,28H2,1H3,(H,31,32)/t17-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine?
(2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine has a molecular weight of 491.51 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine is sourced from PubChem (CID 46847158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).