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

C23H20F4N4O4 — CID 118195253

IUPAC5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@H](CO)[C@@H](O)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C23H20F4N4O4/c24-16-5-13(7-28-9-16)19-6-14(8-29-21(19)31-10-15(12-32)20(33)11-31)22(34)30-17-1-3-18(4-2-17)35-23(25,26)27/h1-9,15,20,32-33H,10-12H2,(H,30,34)/t15-,20+/m1/s1
InChIKeyYSKFKFVLGKKZSR-QRWLVFNGSA-N
MW492.43 g/mol
LogP3.22
Rot. Bonds6

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

5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195253) has the molecular formula C23H20F4N4O4 and a molecular weight of 492.43 g/mol. Its IUPAC name is 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195253
Molecular FormulaC23H20F4N4O4
Molecular Weight492.43 g/mol
Exact Mass492.14
IUPAC Name5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@H](CO)[C@@H](O)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C23H20F4N4O4/c24-16-5-13(7-28-9-16)19-6-14(8-29-21(19)31-10-15(12-32)20(33)11-31)22(34)30-17-1-3-18(4-2-17)35-23(25,26)27/h1-9,15,20,32-33H,10-12H2,(H,30,34)/t15-,20+/m1/s1
InChIKeyYSKFKFVLGKKZSR-QRWLVFNGSA-N
XLogP3.22
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195253) is 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-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-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@H](CO)[C@@H](O)C2)c(-c2cncc(F)c2)c1.
What is the InChIKey of 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is YSKFKFVLGKKZSR-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H20F4N4O4/c24-16-5-13(7-28-9-16)19-6-14(8-29-21(19)31-10-15(12-32)20(33)11-31)22(34)30-17-1-3-18(4-2-17)35-23(25,26)27/h1-9,15,20,32-33H,10-12H2,(H,30,34)/t15-,20+/m1/s1.
What are the key properties of 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 492.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).