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

C18H18F3N5O2S — CID 155516357

IUPACN-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCC(CN)(NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C18H18F3N5O2S/c1-17(9-22,16-24-11(7-27)8-29-16)26-15(28)14-5-4-13(25-14)12-3-2-10(6-23-12)18(19,20)21/h2-6,8,25,27H,7,9,22H2,1H3,(H,26,28)
InChIKeyFDYQOPKVLLGUSC-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.65
Rot. Bonds6

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

N-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 155516357) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
PubChem CID155516357
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC NameN-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCC(CN)(NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C18H18F3N5O2S/c1-17(9-22,16-24-11(7-27)8-29-16)26-15(28)14-5-4-13(25-14)12-3-2-10(6-23-12)18(19,20)21/h2-6,8,25,27H,7,9,22H2,1H3,(H,26,28)
InChIKeyFDYQOPKVLLGUSC-UHFFFAOYSA-N
XLogP2.65
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide (CID 155516357) is N-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide is CC(CN)(NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1.
What is the InChIKey of N-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The InChIKey is FDYQOPKVLLGUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-17(9-22,16-24-11(7-27)8-29-16)26-15(28)14-5-4-13(25-14)12-3-2-10(6-23-12)18(19,20)21/h2-6,8,25,27H,7,9,22H2,1H3,(H,26,28).
What are the key properties of N-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
N-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]propan-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 155516357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).