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

C20H18F3N5S — CID 46880415

IUPAC(2S)-1-N-[5-(1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N5S/c21-20(22,23)15-4-1-12(2-5-15)7-16(24)10-25-19-26-11-18(29-19)13-3-6-17-14(8-13)9-27-28-17/h1-6,8-9,11,16H,7,10,24H2,(H,25,26)(H,27,28)/t16-/m0/s1
InChIKeyJEJKZRXWJBUNLT-INIZCTEOSA-N
MW417.46 g/mol
LogP4.69
Rot. Bonds6

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

(2S)-1-N-[5-(1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 46880415) has the molecular formula C20H18F3N5S and a molecular weight of 417.46 g/mol. Its IUPAC name is (2S)-1-N-[5-(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-(1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID46880415
Molecular FormulaC20H18F3N5S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name(2S)-1-N-[5-(1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N5S/c21-20(22,23)15-4-1-12(2-5-15)7-16(24)10-25-19-26-11-18(29-19)13-3-6-17-14(8-13)9-27-28-17/h1-6,8-9,11,16H,7,10,24H2,(H,25,26)(H,27,28)/t16-/m0/s1
InChIKeyJEJKZRXWJBUNLT-INIZCTEOSA-N
XLogP4.69
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(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-(1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 46880415) is (2S)-1-N-[5-(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-(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-(1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@H](CNc1ncc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-N-[5-(1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is JEJKZRXWJBUNLT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18F3N5S/c21-20(22,23)15-4-1-12(2-5-15)7-16(24)10-25-19-26-11-18(29-19)13-3-6-17-14(8-13)9-27-28-17/h1-6,8-9,11,16H,7,10,24H2,(H,25,26)(H,27,28)/t16-/m0/s1.
What are the key properties of (2S)-1-N-[5-(1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-(1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 417.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(1H-indazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 46880415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).