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

C21H16F5N5O2 — CID 118195230

IUPAC6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC(F)(F)C2)c(-c2cncnc2)c1
InChIInChI=1S/C21H16F5N5O2/c22-20(23)5-6-31(11-20)18-17(14-8-27-12-28-9-14)7-13(10-29-18)19(32)30-15-1-3-16(4-2-15)33-21(24,25)26/h1-4,7-10,12H,5-6,11H2,(H,30,32)
InChIKeyUSIXSSJBLHQZIW-UHFFFAOYSA-N
MW465.38 g/mol
LogP4.53
Rot. Bonds5

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

6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195230) has the molecular formula C21H16F5N5O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195230
Molecular FormulaC21H16F5N5O2
Molecular Weight465.38 g/mol
Exact Mass465.12
IUPAC Name6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC(F)(F)C2)c(-c2cncnc2)c1
InChIInChI=1S/C21H16F5N5O2/c22-20(23)5-6-31(11-20)18-17(14-8-27-12-28-9-14)7-13(10-29-18)19(32)30-15-1-3-16(4-2-15)33-21(24,25)26/h1-4,7-10,12H,5-6,11H2,(H,30,32)
InChIKeyUSIXSSJBLHQZIW-UHFFFAOYSA-N
XLogP4.53
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195230) is 6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC(F)(F)C2)c(-c2cncnc2)c1.
What is the InChIKey of 6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is USIXSSJBLHQZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O2/c22-20(23)5-6-31(11-20)18-17(14-8-27-12-28-9-14)7-13(10-29-18)19(32)30-15-1-3-16(4-2-15)33-21(24,25)26/h1-4,7-10,12H,5-6,11H2,(H,30,32).
What are the key properties of 6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 465.38 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).