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

C17H16F3N5O2S — CID 155562615

IUPACN-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C17H16F3N5O2S/c18-17(19,20)9-1-2-11(22-6-9)12-3-4-13(24-12)15(27)25-14(5-21)16-23-10(7-26)8-28-16/h1-4,6,8,14,24,26H,5,7,21H2,(H,25,27)/t14-/m0/s1
InChIKeyXKTZOOMGVTZBGC-AWEZNQCLSA-N
MW411.41 g/mol
LogP2.47
Rot. Bonds6

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

N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 155562615) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
PubChem CID155562615
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC NameN-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C17H16F3N5O2S/c18-17(19,20)9-1-2-11(22-6-9)12-3-4-13(24-12)15(27)25-14(5-21)16-23-10(7-26)8-28-16/h1-4,6,8,14,24,26H,5,7,21H2,(H,25,27)/t14-/m0/s1
InChIKeyXKTZOOMGVTZBGC-AWEZNQCLSA-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-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide (CID 155562615) is N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide is NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1.
What is the InChIKey of N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The InChIKey is XKTZOOMGVTZBGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c18-17(19,20)9-1-2-11(22-6-9)12-3-4-13(24-12)15(27)25-14(5-21)16-23-10(7-26)8-28-16/h1-4,6,8,14,24,26H,5,7,21H2,(H,25,27)/t14-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
N-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-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-[(1S)-2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 155562615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).