5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C22H18ClF3N4O3 — CID 118195389

IUPAC5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC(O)C2)c(-c2cncc(Cl)c2)c1
InChIInChI=1S/C22H18ClF3N4O3/c23-15-7-13(9-27-11-15)19-8-14(10-28-20(19)30-6-5-17(31)12-30)21(32)29-16-1-3-18(4-2-16)33-22(24,25)26/h1-4,7-11,17,31H,5-6,12H2,(H,29,32)
InChIKeyFQBFCTIIAZJHNQ-UHFFFAOYSA-N
MW478.86 g/mol
LogP4.52
Rot. Bonds5

About 5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195389) has the molecular formula C22H18ClF3N4O3 and a molecular weight of 478.86 g/mol. Its IUPAC name is 5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195389
Molecular FormulaC22H18ClF3N4O3
Molecular Weight478.86 g/mol
Exact Mass478.10
IUPAC Name5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC(O)C2)c(-c2cncc(Cl)c2)c1
InChIInChI=1S/C22H18ClF3N4O3/c23-15-7-13(9-27-11-15)19-8-14(10-28-20(19)30-6-5-17(31)12-30)21(32)29-16-1-3-18(4-2-16)33-22(24,25)26/h1-4,7-11,17,31H,5-6,12H2,(H,29,32)
InChIKeyFQBFCTIIAZJHNQ-UHFFFAOYSA-N
XLogP4.52
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195389) is 5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC(O)C2)c(-c2cncc(Cl)c2)c1.
What is the InChIKey of 5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is FQBFCTIIAZJHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c23-15-7-13(9-27-11-15)19-8-14(10-28-20(19)30-6-5-17(31)12-30)21(32)29-16-1-3-18(4-2-16)33-22(24,25)26/h1-4,7-11,17,31H,5-6,12H2,(H,29,32).
What are the key properties of 5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 478.86 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).