N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

C25H16F6N4O2S — CID 140596846

IUPACN-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESO=C(Nc1cnc2sc(CO)nc2c1)c1cc2ccc(C(F)(F)F)cc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H16F6N4O2S/c26-24(27,28)15-4-1-13(2-5-15)11-35-19-8-16(25(29,30)31)6-3-14(19)7-20(35)22(37)33-17-9-18-23(32-10-17)38-21(12-36)34-18/h1-10,36H,11-12H2,(H,33,37)
InChIKeyUEFWLKVPQBVDRI-UHFFFAOYSA-N
MW550.48 g/mol
LogP6.48
Rot. Bonds5

About N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (PubChem CID 140596846) has the molecular formula C25H16F6N4O2S and a molecular weight of 550.48 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
PubChem CID140596846
Molecular FormulaC25H16F6N4O2S
Molecular Weight550.48 g/mol
Exact Mass550.09
IUPAC NameN-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESO=C(Nc1cnc2sc(CO)nc2c1)c1cc2ccc(C(F)(F)F)cc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H16F6N4O2S/c26-24(27,28)15-4-1-13(2-5-15)11-35-19-8-16(25(29,30)31)6-3-14(19)7-20(35)22(37)33-17-9-18-23(32-10-17)38-21(12-36)34-18/h1-10,36H,11-12H2,(H,33,37)
InChIKeyUEFWLKVPQBVDRI-UHFFFAOYSA-N
XLogP6.48
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.48
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (CID 140596846) is N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is O=C(Nc1cnc2sc(CO)nc2c1)c1cc2ccc(C(F)(F)F)cc2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The InChIKey is UEFWLKVPQBVDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N4O2S/c26-24(27,28)15-4-1-13(2-5-15)11-35-19-8-16(25(29,30)31)6-3-14(19)7-20(35)22(37)33-17-9-18-23(32-10-17)38-21(12-36)34-18/h1-10,36H,11-12H2,(H,33,37).
What are the key properties of N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide has a molecular weight of 550.48 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 140596846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).