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

C21H19F3N6O2 — CID 118195227

IUPAC6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESNC1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)32-17-3-1-16(2-4-17)29-20(31)13-7-18(14-8-26-12-27-9-14)19(28-10-13)30-6-5-15(25)11-30/h1-4,7-10,12,15H,5-6,11,25H2,(H,29,31)
InChIKeyLICXNJHYTOUIGJ-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.23
Rot. Bonds5

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

6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195227) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195227
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESNC1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)32-17-3-1-16(2-4-17)29-20(31)13-7-18(14-8-26-12-27-9-14)19(28-10-13)30-6-5-15(25)11-30/h1-4,7-10,12,15H,5-6,11,25H2,(H,29,31)
InChIKeyLICXNJHYTOUIGJ-UHFFFAOYSA-N
XLogP3.23
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195227) is 6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is NC1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1.
What is the InChIKey of 6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is LICXNJHYTOUIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-21(23,24)32-17-3-1-16(2-4-17)29-20(31)13-7-18(14-8-26-12-27-9-14)19(28-10-13)30-6-5-15(25)11-30/h1-4,7-10,12,15H,5-6,11,25H2,(H,29,31).
What are the key properties of 6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 444.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).