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

C19H19F3N4O2S — CID 162674978

IUPACN-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCNC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C19H19F3N4O2S/c1-23-8-16(18-24-13(9-27)10-29-18)26-17(28)15-7-6-14(25-15)11-2-4-12(5-3-11)19(20,21)22/h2-7,10,16,23,25,27H,8-9H2,1H3,(H,26,28)/t16-/m0/s1
InChIKeyZFGFDWSXTMVMCQ-INIZCTEOSA-N
MW424.45 g/mol
LogP3.34
Rot. Bonds7

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

N-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 162674978) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is N-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID162674978
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC NameN-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCNC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C19H19F3N4O2S/c1-23-8-16(18-24-13(9-27)10-29-18)26-17(28)15-7-6-14(25-15)11-2-4-12(5-3-11)19(20,21)22/h2-7,10,16,23,25,27H,8-9H2,1H3,(H,26,28)/t16-/m0/s1
InChIKeyZFGFDWSXTMVMCQ-INIZCTEOSA-N
XLogP3.34
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide (CID 162674978) is N-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide is CNC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1nc(CO)cs1.
What is the InChIKey of N-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZFGFDWSXTMVMCQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c1-23-8-16(18-24-13(9-27)10-29-18)26-17(28)15-7-6-14(25-15)11-2-4-12(5-3-11)19(20,21)22/h2-7,10,16,23,25,27H,8-9H2,1H3,(H,26,28)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
N-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 162674978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).