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

C19H20F3N5O2S — CID 155924183

IUPACN-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCC(C)(N)C(NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C19H20F3N5O2S/c1-18(2,23)15(17-25-11(8-28)9-30-17)27-16(29)14-6-5-13(26-14)12-4-3-10(7-24-12)19(20,21)22/h3-7,9,15,26,28H,8,23H2,1-2H3,(H,27,29)
InChIKeyPYQCBISMFKBQPL-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.25
Rot. Bonds6

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

N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 155924183) has the molecular formula C19H20F3N5O2S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
PubChem CID155924183
Molecular FormulaC19H20F3N5O2S
Molecular Weight439.46 g/mol
Exact Mass439.13
IUPAC NameN-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCC(C)(N)C(NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C19H20F3N5O2S/c1-18(2,23)15(17-25-11(8-28)9-30-17)27-16(29)14-6-5-13(26-14)12-4-3-10(7-24-12)19(20,21)22/h3-7,9,15,26,28H,8,23H2,1-2H3,(H,27,29)
InChIKeyPYQCBISMFKBQPL-UHFFFAOYSA-N
XLogP3.25
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
CID 155519544
CID 155547374
CID 155547374
N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 157010556
N-[2-amino-1-[5-(hydroxymethyl)thiazol-2-yl]ethyl]-5-(4-chloro-3-fluoro-phenyl)-1H-pyrrole-2-carboxamide
CID 118970233
5-(3-fluoro-4-methyl-phenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 118970409
5-(4-chloro-3,5-difluoro-phenyl)-N-[1-[5-(hydroxymethyl)thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 129909044
N-[2-amino-1-[5-(hydroxymethyl)thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluoro-phenyl)-1H-pyrrole-2-carboxamide
CID 129909153
5-(4-chloro-3-fluoro-phenyl)-N-[1-[5-(hydroxymethyl)thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 129909188
5-(3-fluoro-4-methyl-phenyl)-N-[1-[5-(hydroxymethyl)thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 129909189
N-[2-amino-1-[5-(hydroxymethyl)thiazol-2-yl]ethyl]-5-(4-chlorophenyl)-1H-pyrrole-2-carboxamide
CID 129909301
N-[2-amino-1-[5-(hydroxymethyl)thiazol-2-yl]ethyl]-5-(3-fluoro-4-methyl-phenyl)-1H-pyrrole-2-carboxamide
CID 129909326
(5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide
CID 155562750

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide (CID 155924183) is N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide is CC(C)(N)C(NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1.
What is the InChIKey of N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
The InChIKey is PYQCBISMFKBQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2S/c1-18(2,23)15(17-25-11(8-28)9-30-17)27-16(29)14-6-5-13(26-14)12-4-3-10(7-24-12)19(20,21)22/h3-7,9,15,26,28H,8,23H2,1-2H3,(H,27,29).
What are the key properties of N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide?
N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide has a molecular weight of 439.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 155924183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).