6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide

C21H23F3N4O4 — CID 118868283

IUPAC6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide
SMILESCC1(C)CN(C(=O)Cc2ccc(OC(F)(F)F)cc2)C[C@@H]1Oc1cc(C(N)=O)cnc1N
InChIInChI=1S/C21H23F3N4O4/c1-20(2)11-28(10-16(20)31-15-8-13(19(26)30)9-27-18(15)25)17(29)7-12-3-5-14(6-4-12)32-21(22,23)24/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,25,27)(H2,26,30)/t16-/m0/s1
InChIKeyQBKNOGIZHFSNMF-INIZCTEOSA-N
MW452.43 g/mol
LogP2.52
Rot. Bonds6

About 6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide

6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide (PubChem CID 118868283) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide
PubChem CID118868283
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide
SMILESCC1(C)CN(C(=O)Cc2ccc(OC(F)(F)F)cc2)C[C@@H]1Oc1cc(C(N)=O)cnc1N
InChIInChI=1S/C21H23F3N4O4/c1-20(2)11-28(10-16(20)31-15-8-13(19(26)30)9-27-18(15)25)17(29)7-12-3-5-14(6-4-12)32-21(22,23)24/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,25,27)(H2,26,30)/t16-/m0/s1
InChIKeyQBKNOGIZHFSNMF-INIZCTEOSA-N
XLogP2.52
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide?
The IUPAC name of 6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide (CID 118868283) is 6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide is CC1(C)CN(C(=O)Cc2ccc(OC(F)(F)F)cc2)C[C@@H]1Oc1cc(C(N)=O)cnc1N.
What is the InChIKey of 6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide?
The InChIKey is QBKNOGIZHFSNMF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-20(2)11-28(10-16(20)31-15-8-13(19(26)30)9-27-18(15)25)17(29)7-12-3-5-14(6-4-12)32-21(22,23)24/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,25,27)(H2,26,30)/t16-/m0/s1.
What are the key properties of 6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide?
6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide has a molecular weight of 452.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 118868283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).