(2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C18H16F3N7S — CID 67091664

IUPAC(2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2cc3cn[nH]c3cn2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N7S/c19-18(20,21)12-3-1-10(2-4-12)5-13(22)8-24-17-28-27-16(29-17)14-6-11-7-25-26-15(11)9-23-14/h1-4,6-7,9,13H,5,8,22H2,(H,24,28)(H,25,26)/t13-/m0/s1
InChIKeyFTQUWMBYUYQWFL-ZDUSSCGKSA-N
MW419.44 g/mol
LogP3.48
Rot. Bonds6

About (2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 67091664) has the molecular formula C18H16F3N7S and a molecular weight of 419.44 g/mol. Its IUPAC name is (2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID67091664
Molecular FormulaC18H16F3N7S
Molecular Weight419.44 g/mol
Exact Mass419.11
IUPAC Name(2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2cc3cn[nH]c3cn2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N7S/c19-18(20,21)12-3-1-10(2-4-12)5-13(22)8-24-17-28-27-16(29-17)14-6-11-7-25-26-15(11)9-23-14/h1-4,6-7,9,13H,5,8,22H2,(H,24,28)(H,25,26)/t13-/m0/s1
InChIKeyFTQUWMBYUYQWFL-ZDUSSCGKSA-N
XLogP3.48
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine with MolForge

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Related Compounds

(2R)-1-N-[5-(6-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 67091749
(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 11538974
(2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 11697668
(2R)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-pyridin-4-ylpropane-1,2-diamine
CID 67091252
[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol
CID 23653695
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 11524833
1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 67089298
(2R)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 67091771
(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine
CID 11718127
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine;hydrochloride
CID 171932288
(2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine
CID 59694451
6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one
CID 87647217

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 67091664) is (2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@H](CNc1nnc(-c2cc3cn[nH]c3cn2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is FTQUWMBYUYQWFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16F3N7S/c19-18(20,21)12-3-1-10(2-4-12)5-13(22)8-24-17-28-27-16(29-17)14-6-11-7-25-26-15(11)9-23-14/h1-4,6-7,9,13H,5,8,22H2,(H,24,28)(H,25,26)/t13-/m0/s1.
What are the key properties of (2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 419.44 g/mol, XLogP of 3.48, 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-(1H-pyrazolo[3,4-c]pyridin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 67091664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).