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

C20H19F3N6S — CID 23654257

IUPAC(2S)-1-N-[5-(3-amino-1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESNc1n[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12
InChIInChI=1S/C20H19F3N6S/c21-20(22,23)13-4-1-11(2-5-13)7-14(24)9-26-19-27-10-17(30-19)12-3-6-16-15(8-12)18(25)29-28-16/h1-6,8,10,14H,7,9,24H2,(H,26,27)(H3,25,28,29)/t14-/m0/s1
InChIKeyFTDNCBJDYUWTID-AWEZNQCLSA-N
MW432.48 g/mol
LogP4.27
Rot. Bonds6

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

(2S)-1-N-[5-(3-amino-1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 23654257) has the molecular formula C20H19F3N6S and a molecular weight of 432.48 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-amino-1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-amino-1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID23654257
Molecular FormulaC20H19F3N6S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Name(2S)-1-N-[5-(3-amino-1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESNc1n[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12
InChIInChI=1S/C20H19F3N6S/c21-20(22,23)13-4-1-11(2-5-13)7-14(24)9-26-19-27-10-17(30-19)12-3-6-16-15(8-12)18(25)29-28-16/h1-6,8,10,14H,7,9,24H2,(H,26,27)(H3,25,28,29)/t14-/m0/s1
InChIKeyFTDNCBJDYUWTID-AWEZNQCLSA-N
XLogP4.27
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(3-amino-1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-amino-1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 23654257) is (2S)-1-N-[5-(3-amino-1H-indazol-5-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-1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-amino-1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is Nc1n[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12.
What is the InChIKey of (2S)-1-N-[5-(3-amino-1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is FTDNCBJDYUWTID-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19F3N6S/c21-20(22,23)13-4-1-11(2-5-13)7-14(24)9-26-19-27-10-17(30-19)12-3-6-16-15(8-12)18(25)29-28-16/h1-6,8,10,14H,7,9,24H2,(H,26,27)(H3,25,28,29)/t14-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-amino-1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-(3-amino-1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 432.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-amino-1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 23654257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).