N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide

C17H16F3N5O2S — CID 155924228

IUPACN-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESNCC(NC(=O)c1ccc(-c2ccc(C(F)(F)F)nc2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C17H16F3N5O2S/c18-17(19,20)14-4-1-9(6-22-14)11-2-3-12(24-11)15(27)25-13(5-21)16-23-10(7-26)8-28-16/h1-4,6,8,13,24,26H,5,7,21H2,(H,25,27)
InChIKeyKIOKGLCKSKGOCQ-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.47
Rot. Bonds6

About N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide

N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 155924228) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide
PubChem CID155924228
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC NameN-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESNCC(NC(=O)c1ccc(-c2ccc(C(F)(F)F)nc2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C17H16F3N5O2S/c18-17(19,20)14-4-1-9(6-22-14)11-2-3-12(24-11)15(27)25-13(5-21)16-23-10(7-26)8-28-16/h1-4,6,8,13,24,26H,5,7,21H2,(H,25,27)
InChIKeyKIOKGLCKSKGOCQ-UHFFFAOYSA-N
XLogP2.47
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide (CID 155924228) is N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide is NCC(NC(=O)c1ccc(-c2ccc(C(F)(F)F)nc2)[nH]1)c1nc(CO)cs1.
What is the InChIKey of N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide?
The InChIKey is KIOKGLCKSKGOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c18-17(19,20)14-4-1-9(6-22-14)11-2-3-12(24-11)15(27)25-13(5-21)16-23-10(7-26)8-28-16/h1-4,6,8,13,24,26H,5,7,21H2,(H,25,27).
What are the key properties of N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide?
N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide has a molecular weight of 411.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 155924228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).