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

C23H20F4N4O2 — CID 118919242

IUPAC5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESC[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cnccc2F)C1
InChIInChI=1S/C23H20F4N4O2/c1-14-7-9-31(13-14)21-18(19-12-28-8-6-20(19)24)10-15(11-29-21)22(32)30-16-2-4-17(5-3-16)33-23(25,26)27/h2-6,8,10-12,14H,7,9,13H2,1H3,(H,30,32)/t14-/m1/s1
InChIKeySHYJWECAHHYHBK-CQSZACIVSA-N
MW460.43 g/mol
LogP5.28
Rot. Bonds5

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

5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118919242) has the molecular formula C23H20F4N4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is 5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118919242
Molecular FormulaC23H20F4N4O2
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Name5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESC[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cnccc2F)C1
InChIInChI=1S/C23H20F4N4O2/c1-14-7-9-31(13-14)21-18(19-12-28-8-6-20(19)24)10-15(11-29-21)22(32)30-16-2-4-17(5-3-16)33-23(25,26)27/h2-6,8,10-12,14H,7,9,13H2,1H3,(H,30,32)/t14-/m1/s1
InChIKeySHYJWECAHHYHBK-CQSZACIVSA-N
XLogP5.28
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118919242) is 5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is C[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cnccc2F)C1.
What is the InChIKey of 5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is SHYJWECAHHYHBK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20F4N4O2/c1-14-7-9-31(13-14)21-18(19-12-28-8-6-20(19)24)10-15(11-29-21)22(32)30-16-2-4-17(5-3-16)33-23(25,26)27/h2-6,8,10-12,14H,7,9,13H2,1H3,(H,30,32)/t14-/m1/s1.
What are the key properties of 5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 460.43 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118919242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).