(1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

C28H25F2N3O3 — CID 118510765

IUPAC(1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2ccnc(N3CCC(O)C3)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C28H25F2N3O3/c29-21-4-2-1-3-19(21)20-6-5-17(14-22(20)30)32-28(35)27-24-8-7-23(36-24)26(27)16-9-11-31-25(13-16)33-12-10-18(34)15-33/h1-6,9,11,13-14,18,23-24,34H,7-8,10,12,15H2,(H,32,35)/t18?,23-,24+/m0/s1
InChIKeyAOPAGZNEOHLXNN-GRAGEBPMSA-N
MW489.52 g/mol
LogP4.55
Rot. Bonds5

About (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

(1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510765) has the molecular formula C28H25F2N3O3 and a molecular weight of 489.52 g/mol. Its IUPAC name is (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118510765
Molecular FormulaC28H25F2N3O3
Molecular Weight489.52 g/mol
Exact Mass489.19
IUPAC Name(1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2ccnc(N3CCC(O)C3)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C28H25F2N3O3/c29-21-4-2-1-3-19(21)20-6-5-17(14-22(20)30)32-28(35)27-24-8-7-23(36-24)26(27)16-9-11-31-25(13-16)33-12-10-18(34)15-33/h1-6,9,11,13-14,18,23-24,34H,7-8,10,12,15H2,(H,32,35)/t18?,23-,24+/m0/s1
InChIKeyAOPAGZNEOHLXNN-GRAGEBPMSA-N
XLogP4.55
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118510765) is (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is O=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2ccnc(N3CCC(O)C3)c2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is AOPAGZNEOHLXNN-GRAGEBPMSA-N. The full InChI is InChI=1S/C28H25F2N3O3/c29-21-4-2-1-3-19(21)20-6-5-17(14-22(20)30)32-28(35)27-24-8-7-23(36-24)26(27)16-9-11-31-25(13-16)33-12-10-18(34)15-33/h1-6,9,11,13-14,18,23-24,34H,7-8,10,12,15H2,(H,32,35)/t18?,23-,24+/m0/s1.
What are the key properties of (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 489.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).