(2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine

C20H19F3N6S — CID 67091785

IUPAC(2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine
SMILESC[C@H](c1ccc(C(F)(F)F)cc1)[C@H](N)CNc1nnc(-c2ccc3[nH]ncc3c2)s1
InChIInChI=1S/C20H19F3N6S/c1-11(12-2-5-15(6-3-12)20(21,22)23)16(24)10-25-19-29-28-18(30-19)13-4-7-17-14(8-13)9-26-27-17/h2-9,11,16H,10,24H2,1H3,(H,25,29)(H,26,27)/t11-,16-/m1/s1
InChIKeyPDQHUILYHWBYMR-BDJLRTHQSA-N
MW432.48 g/mol
LogP4.64
Rot. Bonds6

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

(2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine (PubChem CID 67091785) has the molecular formula C20H19F3N6S and a molecular weight of 432.48 g/mol. Its IUPAC name is (2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine.

Molecular Properties

Compound Name(2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine
PubChem CID67091785
Molecular FormulaC20H19F3N6S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Name(2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine
SMILESC[C@H](c1ccc(C(F)(F)F)cc1)[C@H](N)CNc1nnc(-c2ccc3[nH]ncc3c2)s1
InChIInChI=1S/C20H19F3N6S/c1-11(12-2-5-15(6-3-12)20(21,22)23)16(24)10-25-19-29-28-18(30-19)13-4-7-17-14(8-13)9-26-27-17/h2-9,11,16H,10,24H2,1H3,(H,25,29)(H,26,27)/t11-,16-/m1/s1
InChIKeyPDQHUILYHWBYMR-BDJLRTHQSA-N
XLogP4.64
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine?
The IUPAC name of (2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine (CID 67091785) is (2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine.
What is the SMILES notation for (2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine?
The canonical SMILES for (2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine is C[C@H](c1ccc(C(F)(F)F)cc1)[C@H](N)CNc1nnc(-c2ccc3[nH]ncc3c2)s1.
What is the InChIKey of (2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine?
The InChIKey is PDQHUILYHWBYMR-BDJLRTHQSA-N. The full InChI is InChI=1S/C20H19F3N6S/c1-11(12-2-5-15(6-3-12)20(21,22)23)16(24)10-25-19-29-28-18(30-19)13-4-7-17-14(8-13)9-26-27-17/h2-9,11,16H,10,24H2,1H3,(H,25,29)(H,26,27)/t11-,16-/m1/s1.
What are the key properties of (2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine?
(2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine has a molecular weight of 432.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine is sourced from PubChem (CID 67091785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).