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

C21H20F3N5OS — CID 23653695

IUPAC[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol
SMILESN[C@H](CNc1nc(CO)c(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5OS/c22-21(23,24)15-4-1-12(2-5-15)7-16(25)10-26-20-28-18(11-30)19(31-20)13-3-6-17-14(8-13)9-27-29-17/h1-6,8-9,16,30H,7,10-11,25H2,(H,26,28)(H,27,29)/t16-/m0/s1
InChIKeyUVFXPMPINVJLQC-INIZCTEOSA-N
MW447.49 g/mol
LogP4.18
Rot. Bonds7

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

[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol (PubChem CID 23653695) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol
PubChem CID23653695
Molecular FormulaC21H20F3N5OS
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol
SMILESN[C@H](CNc1nc(CO)c(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5OS/c22-21(23,24)15-4-1-12(2-5-15)7-16(25)10-26-20-28-18(11-30)19(31-20)13-3-6-17-14(8-13)9-27-29-17/h1-6,8-9,16,30H,7,10-11,25H2,(H,26,28)(H,27,29)/t16-/m0/s1
InChIKeyUVFXPMPINVJLQC-INIZCTEOSA-N
XLogP4.18
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.18
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-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol (CID 23653695) is [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-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-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol is N[C@H](CNc1nc(CO)c(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol?
The InChIKey is UVFXPMPINVJLQC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c22-21(23,24)15-4-1-12(2-5-15)7-16(25)10-26-20-28-18(11-30)19(31-20)13-3-6-17-14(8-13)9-27-29-17/h1-6,8-9,16,30H,7,10-11,25H2,(H,26,28)(H,27,29)/t16-/m0/s1.
What are the key properties of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol?
[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol has a molecular weight of 447.49 g/mol, XLogP of 4.18, 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-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 23653695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).