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

C25H17F2N3O2 — CID 118510652

IUPAC(1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESN#Cc1cc(C2=C(C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@@H]3CC[C@@H]2O3)ccn1
InChIInChI=1S/C25H17F2N3O2/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/h1-6,9-12,21-22H,7-8H2,(H,30,31)/t21-,22-/m0/s1
InChIKeyMKJDTJVSHWDOGM-VXKWHMMOSA-N
MW429.43 g/mol
LogP4.85
Rot. Bonds4

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

(1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510652) has the molecular formula C25H17F2N3O2 and a molecular weight of 429.43 g/mol. Its IUPAC name is (1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118510652
Molecular FormulaC25H17F2N3O2
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Name(1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESN#Cc1cc(C2=C(C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@@H]3CC[C@@H]2O3)ccn1
InChIInChI=1S/C25H17F2N3O2/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/h1-6,9-12,21-22H,7-8H2,(H,30,31)/t21-,22-/m0/s1
InChIKeyMKJDTJVSHWDOGM-VXKWHMMOSA-N
XLogP4.85
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (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) is (1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is N#Cc1cc(C2=C(C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@@H]3CC[C@@H]2O3)ccn1.
What is the InChIKey of (1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is MKJDTJVSHWDOGM-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H17F2N3O2/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/h1-6,9-12,21-22H,7-8H2,(H,30,31)/t21-,22-/m0/s1.
What are the key properties of (1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).