N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide

C17H16F4N4OS — CID 118307914

IUPACN-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@]1(F)CC(F)(F)[C@@](C)(c2cc(NC(=O)c3nccs3)ccc2F)N=C1N
InChIInChI=1S/C17H16F4N4OS/c1-15(19)8-17(20,21)16(2,25-14(15)22)10-7-9(3-4-11(10)18)24-12(26)13-23-5-6-27-13/h3-7H,8H2,1-2H3,(H2,22,25)(H,24,26)/t15-,16-/m1/s1
InChIKeyPZMYIHWMYVSDEE-HZPDHXFCSA-N
MW400.40 g/mol
LogP3.87
Rot. Bonds3

About N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide

N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide (PubChem CID 118307914) has the molecular formula C17H16F4N4OS and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide
PubChem CID118307914
Molecular FormulaC17H16F4N4OS
Molecular Weight400.40 g/mol
Exact Mass400.10
IUPAC NameN-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@]1(F)CC(F)(F)[C@@](C)(c2cc(NC(=O)c3nccs3)ccc2F)N=C1N
InChIInChI=1S/C17H16F4N4OS/c1-15(19)8-17(20,21)16(2,25-14(15)22)10-7-9(3-4-11(10)18)24-12(26)13-23-5-6-27-13/h3-7H,8H2,1-2H3,(H2,22,25)(H,24,26)/t15-,16-/m1/s1
InChIKeyPZMYIHWMYVSDEE-HZPDHXFCSA-N
XLogP3.87
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide (CID 118307914) is N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide is C[C@@]1(F)CC(F)(F)[C@@](C)(c2cc(NC(=O)c3nccs3)ccc2F)N=C1N.
What is the InChIKey of N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is PZMYIHWMYVSDEE-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H16F4N4OS/c1-15(19)8-17(20,21)16(2,25-14(15)22)10-7-9(3-4-11(10)18)24-12(26)13-23-5-6-27-13/h3-7H,8H2,1-2H3,(H2,22,25)(H,24,26)/t15-,16-/m1/s1.
What are the key properties of N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide?
N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118307914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).