[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol

C22H22F3N5OS — CID 23654996

IUPAC[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol
SMILESCc1[nH]nc2ccc(-c3sc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)nc3CO)cc12
InChIInChI=1S/C22H22F3N5OS/c1-12-17-9-14(4-7-18(17)30-29-12)20-19(11-31)28-21(32-20)27-10-16(26)8-13-2-5-15(6-3-13)22(23,24)25/h2-7,9,16,31H,8,10-11,26H2,1H3,(H,27,28)(H,29,30)/t16-/m0/s1
InChIKeyLCTODEYEWLOXRB-INIZCTEOSA-N
MW461.51 g/mol
LogP4.49
Rot. Bonds7

About [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol

[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol (PubChem CID 23654996) has the molecular formula C22H22F3N5OS and a molecular weight of 461.51 g/mol. Its IUPAC name is [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol
PubChem CID23654996
Molecular FormulaC22H22F3N5OS
Molecular Weight461.51 g/mol
Exact Mass461.15
IUPAC Name[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol
SMILESCc1[nH]nc2ccc(-c3sc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)nc3CO)cc12
InChIInChI=1S/C22H22F3N5OS/c1-12-17-9-14(4-7-18(17)30-29-12)20-19(11-31)28-21(32-20)27-10-16(26)8-13-2-5-15(6-3-13)22(23,24)25/h2-7,9,16,31H,8,10-11,26H2,1H3,(H,27,28)(H,29,30)/t16-/m0/s1
InChIKeyLCTODEYEWLOXRB-INIZCTEOSA-N
XLogP4.49
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol (CID 23654996) is [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol is Cc1[nH]nc2ccc(-c3sc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)nc3CO)cc12.
What is the InChIKey of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol?
The InChIKey is LCTODEYEWLOXRB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F3N5OS/c1-12-17-9-14(4-7-18(17)30-29-12)20-19(11-31)28-21(32-20)27-10-16(26)8-13-2-5-15(6-3-13)22(23,24)25/h2-7,9,16,31H,8,10-11,26H2,1H3,(H,27,28)(H,29,30)/t16-/m0/s1.
What are the key properties of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol?
[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol has a molecular weight of 461.51 g/mol, XLogP of 4.49, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 23654996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).