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

C23H21F3N4O3 — CID 118195358

IUPAC5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCC2)c(-c2ccc(CO)nc2)c1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)33-19-7-5-17(6-8-19)29-22(32)16-11-20(15-3-4-18(14-31)27-12-15)21(28-13-16)30-9-1-2-10-30/h3-8,11-13,31H,1-2,9-10,14H2,(H,29,32)
InChIKeyCYTHNYJYTSDEQS-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.39
Rot. Bonds6

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

5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195358) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195358
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCC2)c(-c2ccc(CO)nc2)c1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)33-19-7-5-17(6-8-19)29-22(32)16-11-20(15-3-4-18(14-31)27-12-15)21(28-13-16)30-9-1-2-10-30/h3-8,11-13,31H,1-2,9-10,14H2,(H,29,32)
InChIKeyCYTHNYJYTSDEQS-UHFFFAOYSA-N
XLogP4.39
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195358) is 5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCC2)c(-c2ccc(CO)nc2)c1.
What is the InChIKey of 5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is CYTHNYJYTSDEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)33-19-7-5-17(6-8-19)29-22(32)16-11-20(15-3-4-18(14-31)27-12-15)21(28-13-16)30-9-1-2-10-30/h3-8,11-13,31H,1-2,9-10,14H2,(H,29,32).
What are the key properties of 5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(hydroxymethyl)-3-pyridinyl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).