(2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C22H22F3N5OS — CID 23653697

IUPAC(2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2[nH]ncc2c1
InChIInChI=1S/C22H22F3N5OS/c1-31-12-19-20(14-4-7-18-15(9-14)10-28-30-18)32-21(29-19)27-11-17(26)8-13-2-5-16(6-3-13)22(23,24)25/h2-7,9-10,17H,8,11-12,26H2,1H3,(H,27,29)(H,28,30)/t17-/m0/s1
InChIKeyMPLUPNJRXQZQLR-KRWDZBQOSA-N
MW461.51 g/mol
LogP4.83
Rot. Bonds8

About (2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 23653697) has the molecular formula C22H22F3N5OS and a molecular weight of 461.51 g/mol. Its IUPAC name is (2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID23653697
Molecular FormulaC22H22F3N5OS
Molecular Weight461.51 g/mol
Exact Mass461.15
IUPAC Name(2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2[nH]ncc2c1
InChIInChI=1S/C22H22F3N5OS/c1-31-12-19-20(14-4-7-18-15(9-14)10-28-30-18)32-21(29-19)27-11-17(26)8-13-2-5-16(6-3-13)22(23,24)25/h2-7,9-10,17H,8,11-12,26H2,1H3,(H,27,29)(H,28,30)/t17-/m0/s1
InChIKeyMPLUPNJRXQZQLR-KRWDZBQOSA-N
XLogP4.83
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 23653697) is (2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is COCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2[nH]ncc2c1.
What is the InChIKey of (2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is MPLUPNJRXQZQLR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22F3N5OS/c1-31-12-19-20(14-4-7-18-15(9-14)10-28-30-18)32-21(29-19)27-11-17(26)8-13-2-5-16(6-3-13)22(23,24)25/h2-7,9-10,17H,8,11-12,26H2,1H3,(H,27,29)(H,28,30)/t17-/m0/s1.
What are the key properties of (2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 461.51 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(1H-indazol-5-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 23653697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).