(1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C25H19F2N3O2 — CID 118510712

IUPAC(1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESN#Cc1cc([C@H]2[C@@H](C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@H]3CC[C@@H]2O3)ccn1
InChIInChI=1S/C25H19F2N3O2/c26-19-4-2-1-3-17(19)18-6-5-15(12-20(18)27)30-25(31)24-22-8-7-21(32-22)23(24)14-9-10-29-16(11-14)13-28/h1-6,9-12,21-24H,7-8H2,(H,30,31)/t21-,22+,23+,24-/m0/s1
InChIKeySAMYBFPISJORKJ-KEZOAJOQSA-N
MW431.44 g/mol
LogP4.80
Rot. Bonds4

About (1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510712) has the molecular formula C25H19F2N3O2 and a molecular weight of 431.44 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510712
Molecular FormulaC25H19F2N3O2
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name(1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESN#Cc1cc([C@H]2[C@@H](C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@H]3CC[C@@H]2O3)ccn1
InChIInChI=1S/C25H19F2N3O2/c26-19-4-2-1-3-17(19)18-6-5-15(12-20(18)27)30-25(31)24-22-8-7-21(32-22)23(24)14-9-10-29-16(11-14)13-28/h1-6,9-12,21-24H,7-8H2,(H,30,31)/t21-,22+,23+,24-/m0/s1
InChIKeySAMYBFPISJORKJ-KEZOAJOQSA-N
XLogP4.80
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510610
(1R,2S,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510625
(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510638
(1R,2R,3R,4S)-N-(4-chloro-3-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510641
(1R,2S,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510649
(1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510652
(1R,2R,4S,5S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-4-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 118510656
(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510659
(1R,2R,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyridin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510663
(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510690
(1R,2R,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510692
(1R,2R,3S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510702

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510712) is (1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is N#Cc1cc([C@H]2[C@@H](C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@H]3CC[C@@H]2O3)ccn1.
What is the InChIKey of (1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is SAMYBFPISJORKJ-KEZOAJOQSA-N. The full InChI is InChI=1S/C25H19F2N3O2/c26-19-4-2-1-3-17(19)18-6-5-15(12-20(18)27)30-25(31)24-22-8-7-21(32-22)23(24)14-9-10-29-16(11-14)13-28/h1-6,9-12,21-24H,7-8H2,(H,30,31)/t21-,22+,23+,24-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).