(2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine

C19H18F2N6S — CID 11675718

IUPAC(2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(F)c(F)c4)s3)cc12
InChIInChI=1S/C19H18F2N6S/c1-10-14-8-12(3-5-17(14)25-24-10)18-26-27-19(28-18)23-9-13(22)6-11-2-4-15(20)16(21)7-11/h2-5,7-8,13H,6,9,22H2,1H3,(H,23,27)(H,24,25)/t13-/m0/s1
InChIKeyNQKAFIFFMXPFFK-ZDUSSCGKSA-N
MW400.46 g/mol
LogP3.65
Rot. Bonds6

About (2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine

(2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (PubChem CID 11675718) has the molecular formula C19H18F2N6S and a molecular weight of 400.46 g/mol. Its IUPAC name is (2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
PubChem CID11675718
Molecular FormulaC19H18F2N6S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name(2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(F)c(F)c4)s3)cc12
InChIInChI=1S/C19H18F2N6S/c1-10-14-8-12(3-5-17(14)25-24-10)18-26-27-19(28-18)23-9-13(22)6-11-2-4-15(20)16(21)7-11/h2-5,7-8,13H,6,9,22H2,1H3,(H,23,27)(H,24,25)/t13-/m0/s1
InChIKeyNQKAFIFFMXPFFK-ZDUSSCGKSA-N
XLogP3.65
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The IUPAC name of (2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (CID 11675718) is (2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is Cc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(F)c(F)c4)s3)cc12.
What is the InChIKey of (2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The InChIKey is NQKAFIFFMXPFFK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18F2N6S/c1-10-14-8-12(3-5-17(14)25-24-10)18-26-27-19(28-18)23-9-13(22)6-11-2-4-15(20)16(21)7-11/h2-5,7-8,13H,6,9,22H2,1H3,(H,23,27)(H,24,25)/t13-/m0/s1.
What are the key properties of (2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
(2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine has a molecular weight of 400.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-difluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 11675718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).