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

C23H20F4N4O3 — CID 118919223

IUPAC5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)C[C@@H]1O
InChIInChI=1S/C23H20F4N4O3/c1-13-11-31(12-20(13)32)21-19(14-6-16(24)10-28-8-14)7-15(9-29-21)22(33)30-17-2-4-18(5-3-17)34-23(25,26)27/h2-10,13,20,32H,11-12H2,1H3,(H,30,33)/t13-,20+/m1/s1
InChIKeyKEGDTRDDYJGCQH-XCLFUZPHSA-N
MW476.43 g/mol
LogP4.25
Rot. Bonds5

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

5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118919223) has the molecular formula C23H20F4N4O3 and a molecular weight of 476.43 g/mol. Its IUPAC name is 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118919223
Molecular FormulaC23H20F4N4O3
Molecular Weight476.43 g/mol
Exact Mass476.15
IUPAC Name5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)C[C@@H]1O
InChIInChI=1S/C23H20F4N4O3/c1-13-11-31(12-20(13)32)21-19(14-6-16(24)10-28-8-14)7-15(9-29-21)22(33)30-17-2-4-18(5-3-17)34-23(25,26)27/h2-10,13,20,32H,11-12H2,1H3,(H,30,33)/t13-,20+/m1/s1
InChIKeyKEGDTRDDYJGCQH-XCLFUZPHSA-N
XLogP4.25
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118919223) is 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is C[C@@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)C[C@@H]1O.
What is the InChIKey of 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is KEGDTRDDYJGCQH-XCLFUZPHSA-N. The full InChI is InChI=1S/C23H20F4N4O3/c1-13-11-31(12-20(13)32)21-19(14-6-16(24)10-28-8-14)7-15(9-29-21)22(33)30-17-2-4-18(5-3-17)34-23(25,26)27/h2-10,13,20,32H,11-12H2,1H3,(H,30,33)/t13-,20+/m1/s1.
What are the key properties of 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 476.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118919223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).