6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C23H21F3N4O2 — CID 118919233

IUPAC6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESC[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1
InChIInChI=1S/C23H21F3N4O2/c1-15-8-10-30(14-15)21-20(16-3-2-9-27-12-16)11-17(13-28-21)22(31)29-18-4-6-19(7-5-18)32-23(24,25)26/h2-7,9,11-13,15H,8,10,14H2,1H3,(H,29,31)/t15-/m1/s1
InChIKeyNDGQSEXJTWXYTL-OAHLLOKOSA-N
MW442.44 g/mol
LogP5.14
Rot. Bonds5

About 6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118919233) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118919233
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESC[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1
InChIInChI=1S/C23H21F3N4O2/c1-15-8-10-30(14-15)21-20(16-3-2-9-27-12-16)11-17(13-28-21)22(31)29-18-4-6-19(7-5-18)32-23(24,25)26/h2-7,9,11-13,15H,8,10,14H2,1H3,(H,29,31)/t15-/m1/s1
InChIKeyNDGQSEXJTWXYTL-OAHLLOKOSA-N
XLogP5.14
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118919233) is 6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is C[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1.
What is the InChIKey of 6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is NDGQSEXJTWXYTL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-15-8-10-30(14-15)21-20(16-3-2-9-27-12-16)11-17(13-28-21)22(31)29-18-4-6-19(7-5-18)32-23(24,25)26/h2-7,9,11-13,15H,8,10,14H2,1H3,(H,29,31)/t15-/m1/s1.
What are the key properties of 6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-methylpyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118919233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).