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

C19H18F4N4O2S — CID 171353309

IUPACN-[(1S)-2-amino-1-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2F)[nH]1)c1nc(CCO)cs1
InChIInChI=1S/C19H18F4N4O2S/c20-13-7-10(19(21,22)23)1-2-12(13)14-3-4-15(26-14)17(29)27-16(8-24)18-25-11(5-6-28)9-30-18/h1-4,7,9,16,26,28H,5-6,8,24H2,(H,27,29)/t16-/m0/s1
InChIKeyBNLIEBFODQIJGR-INIZCTEOSA-N
MW442.44 g/mol
LogP3.26
Rot. Bonds7

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

N-[(1S)-2-amino-1-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 171353309) has the molecular formula C19H18F4N4O2S and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID171353309
Molecular FormulaC19H18F4N4O2S
Molecular Weight442.44 g/mol
Exact Mass442.11
IUPAC NameN-[(1S)-2-amino-1-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2F)[nH]1)c1nc(CCO)cs1
InChIInChI=1S/C19H18F4N4O2S/c20-13-7-10(19(21,22)23)1-2-12(13)14-3-4-15(26-14)17(29)27-16(8-24)18-25-11(5-6-28)9-30-18/h1-4,7,9,16,26,28H,5-6,8,24H2,(H,27,29)/t16-/m0/s1
InChIKeyBNLIEBFODQIJGR-INIZCTEOSA-N
XLogP3.26
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.26
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-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide (CID 171353309) is N-[(1S)-2-amino-1-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide is NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2F)[nH]1)c1nc(CCO)cs1.
What is the InChIKey of N-[(1S)-2-amino-1-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is BNLIEBFODQIJGR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18F4N4O2S/c20-13-7-10(19(21,22)23)1-2-12(13)14-3-4-15(26-14)17(29)27-16(8-24)18-25-11(5-6-28)9-30-18/h1-4,7,9,16,26,28H,5-6,8,24H2,(H,27,29)/t16-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
N-[(1S)-2-amino-1-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 3.26, 7 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-(2-hydroxyethyl)-1,3-thiazol-2-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 171353309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).