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

C18H16F4N4O2S — CID 155547374

IUPACN-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C18H16F4N4O2S/c19-12-5-9(1-2-11(12)18(20,21)22)13-3-4-14(25-13)16(28)26-15(6-23)17-24-10(7-27)8-29-17/h1-5,8,15,25,27H,6-7,23H2,(H,26,28)/t15-/m0/s1
InChIKeyZKOITYDZLQYLNI-HNNXBMFYSA-N
MW428.41 g/mol
LogP3.22
Rot. Bonds6

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

N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 155547374) has the molecular formula C18H16F4N4O2S and a molecular weight of 428.41 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID155547374
Molecular FormulaC18H16F4N4O2S
Molecular Weight428.41 g/mol
Exact Mass428.09
IUPAC NameN-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C18H16F4N4O2S/c19-12-5-9(1-2-11(12)18(20,21)22)13-3-4-14(25-13)16(28)26-15(6-23)17-24-10(7-27)8-29-17/h1-5,8,15,25,27H,6-7,23H2,(H,26,28)/t15-/m0/s1
InChIKeyZKOITYDZLQYLNI-HNNXBMFYSA-N
XLogP3.22
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide (CID 155547374) is N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide is NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(CO)cs1.
What is the InChIKey of N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZKOITYDZLQYLNI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16F4N4O2S/c19-12-5-9(1-2-11(12)18(20,21)22)13-3-4-14(25-13)16(28)26-15(6-23)17-24-10(7-27)8-29-17/h1-5,8,15,25,27H,6-7,23H2,(H,26,28)/t15-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 428.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 155547374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).