6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C20H17F3N4O3S — CID 118044901

IUPAC6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2nccs2)c1
InChIInChI=1S/C20H17F3N4O3S/c21-20(22,23)30-15-3-1-13(2-4-15)26-18(29)12-9-16(19-24-6-8-31-19)17(25-10-12)27-7-5-14(28)11-27/h1-4,6,8-10,14,28H,5,7,11H2,(H,26,29)/t14-/m1/s1
InChIKeyGTVNJIUBRIUDBD-CQSZACIVSA-N
MW450.44 g/mol
LogP3.93
Rot. Bonds5

About 6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118044901) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is 6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118044901
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC Name6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2nccs2)c1
InChIInChI=1S/C20H17F3N4O3S/c21-20(22,23)30-15-3-1-13(2-4-15)26-18(29)12-9-16(19-24-6-8-31-19)17(25-10-12)27-7-5-14(28)11-27/h1-4,6,8-10,14,28H,5,7,11H2,(H,26,29)/t14-/m1/s1
InChIKeyGTVNJIUBRIUDBD-CQSZACIVSA-N
XLogP3.93
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118044901) is 6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2nccs2)c1.
What is the InChIKey of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is GTVNJIUBRIUDBD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c21-20(22,23)30-15-3-1-13(2-4-15)26-18(29)12-9-16(19-24-6-8-31-19)17(25-10-12)27-7-5-14(28)11-27/h1-4,6,8-10,14,28H,5,7,11H2,(H,26,29)/t14-/m1/s1.
What are the key properties of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 450.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118044901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).