6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C23H21F3N6O3 — CID 118198897

IUPAC6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCC(=O)NC1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1
InChIInChI=1S/C23H21F3N6O3/c1-14(33)30-18-6-7-32(12-18)21-20(16-9-27-13-28-10-16)8-15(11-29-21)22(34)31-17-2-4-19(5-3-17)35-23(24,25)26/h2-5,8-11,13,18H,6-7,12H2,1H3,(H,30,33)(H,31,34)
InChIKeyMMTXGFGKGJSQIJ-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.40
Rot. Bonds6

About 6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118198897) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118198897
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCC(=O)NC1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1
InChIInChI=1S/C23H21F3N6O3/c1-14(33)30-18-6-7-32(12-18)21-20(16-9-27-13-28-10-16)8-15(11-29-21)22(34)31-17-2-4-19(5-3-17)35-23(24,25)26/h2-5,8-11,13,18H,6-7,12H2,1H3,(H,30,33)(H,31,34)
InChIKeyMMTXGFGKGJSQIJ-UHFFFAOYSA-N
XLogP3.40
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118198897) is 6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is CC(=O)NC1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1.
What is the InChIKey of 6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is MMTXGFGKGJSQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-14(33)30-18-6-7-32(12-18)21-20(16-9-27-13-28-10-16)8-15(11-29-21)22(34)31-17-2-4-19(5-3-17)35-23(24,25)26/h2-5,8-11,13,18H,6-7,12H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118198897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).