(2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C21H21F3N6S — CID 23654341

IUPAC(2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCn1nc(N)c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21
InChIInChI=1S/C21H21F3N6S/c1-30-17-9-13(4-7-16(17)19(26)29-30)18-11-28-20(31-18)27-10-15(25)8-12-2-5-14(6-3-12)21(22,23)24/h2-7,9,11,15H,8,10,25H2,1H3,(H2,26,29)(H,27,28)/t15-/m0/s1
InChIKeyHUZSZGBYKRTSEZ-HNNXBMFYSA-N
MW446.50 g/mol
LogP4.28
Rot. Bonds6

About (2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 23654341) has the molecular formula C21H21F3N6S and a molecular weight of 446.50 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID23654341
Molecular FormulaC21H21F3N6S
Molecular Weight446.50 g/mol
Exact Mass446.15
IUPAC Name(2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCn1nc(N)c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21
InChIInChI=1S/C21H21F3N6S/c1-30-17-9-13(4-7-16(17)19(26)29-30)18-11-28-20(31-18)27-10-15(25)8-12-2-5-14(6-3-12)21(22,23)24/h2-7,9,11,15H,8,10,25H2,1H3,(H2,26,29)(H,27,28)/t15-/m0/s1
InChIKeyHUZSZGBYKRTSEZ-HNNXBMFYSA-N
XLogP4.28
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 23654341) is (2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is Cn1nc(N)c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21.
What is the InChIKey of (2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is HUZSZGBYKRTSEZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21F3N6S/c1-30-17-9-13(4-7-16(17)19(26)29-30)18-11-28-20(31-18)27-10-15(25)8-12-2-5-14(6-3-12)21(22,23)24/h2-7,9,11,15H,8,10,25H2,1H3,(H2,26,29)(H,27,28)/t15-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 446.50 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-amino-1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 23654341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).