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

C21H17F4N5S — CID 46847152

IUPAC(2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H17F4N5S/c22-19-7-15-6-13(2-3-14(15)9-28-19)17-11-30-20(31-17)29-10-16(26)5-12-1-4-18(27-8-12)21(23,24)25/h1-4,6-9,11,16H,5,10,26H2,(H,29,30)/t16-/m0/s1
InChIKeyKPGZACUVVBBXRQ-INIZCTEOSA-N
MW447.46 g/mol
LogP4.89
Rot. Bonds6

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

(2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine (PubChem CID 46847152) has the molecular formula C21H17F4N5S and a molecular weight of 447.46 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-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)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine
PubChem CID46847152
Molecular FormulaC21H17F4N5S
Molecular Weight447.46 g/mol
Exact Mass447.11
IUPAC Name(2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H17F4N5S/c22-19-7-15-6-13(2-3-14(15)9-28-19)17-11-30-20(31-17)29-10-16(26)5-12-1-4-18(27-8-12)21(23,24)25/h1-4,6-9,11,16H,5,10,26H2,(H,29,30)/t16-/m0/s1
InChIKeyKPGZACUVVBBXRQ-INIZCTEOSA-N
XLogP4.89
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.89
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 (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-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)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine (CID 46847152) is (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-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)-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)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine is N[C@H](CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine?
The InChIKey is KPGZACUVVBBXRQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17F4N5S/c22-19-7-15-6-13(2-3-14(15)9-28-19)17-11-30-20(31-17)29-10-16(26)5-12-1-4-18(27-8-12)21(23,24)25/h1-4,6-9,11,16H,5,10,26H2,(H,29,30)/t16-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine?
(2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine has a molecular weight of 447.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propane-1,2-diamine is sourced from PubChem (CID 46847152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).