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

C24H17ClF2N2O2 — CID 118510703

IUPAC(1S,4S)-3-(2-chloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2ccnc(Cl)c2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C24H17ClF2N2O2/c25-21-11-13(9-10-28-21)22-19-7-8-20(31-19)23(22)24(30)29-14-5-6-16(18(27)12-14)15-3-1-2-4-17(15)26/h1-6,9-12,19-20H,7-8H2,(H,29,30)/t19-,20-/m0/s1
InChIKeyZJRSFJRGAOZBMS-PMACEKPBSA-N
MW438.86 g/mol
LogP5.63
Rot. Bonds4

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

(1S,4S)-3-(2-chloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510703) has the molecular formula C24H17ClF2N2O2 and a molecular weight of 438.86 g/mol. Its IUPAC name is (1S,4S)-3-(2-chloro-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-chloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118510703
Molecular FormulaC24H17ClF2N2O2
Molecular Weight438.86 g/mol
Exact Mass438.09
IUPAC Name(1S,4S)-3-(2-chloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2ccnc(Cl)c2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C24H17ClF2N2O2/c25-21-11-13(9-10-28-21)22-19-7-8-20(31-19)23(22)24(30)29-14-5-6-16(18(27)12-14)15-3-1-2-4-17(15)26/h1-6,9-12,19-20H,7-8H2,(H,29,30)/t19-,20-/m0/s1
InChIKeyZJRSFJRGAOZBMS-PMACEKPBSA-N
XLogP5.63
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.86
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(2-Pyridinyl)ethyl 4-(2-chlorophenyl)-1,4-dihydro-2,6-dimethyl-5-((phenylamino)carbonyl)-3-pyridinecarboxylate
CID 173708
(3E)-3-(6-chloro-1-ethyl-1H-furo[3,4-c]pyridin-3-ylidene)-5-fluoro-1H-indol-2-one
CID 58478768
3-(6-Chloro-1-ethyl-1H-furo[3,4-c]pyridin-3-ylidene)-5-fluoro-1,3-dihydro-indol-2-one
CID 76798886
3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91190566
(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,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)pyridin-2-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510624
(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-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510633
(1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)pyridin-2-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510636
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-3-(2-chloro-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-chloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118510703) is (1S,4S)-3-(2-chloro-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-chloro-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-chloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is O=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2ccnc(Cl)c2)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,4S)-3-(2-chloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is ZJRSFJRGAOZBMS-PMACEKPBSA-N. The full InChI is InChI=1S/C24H17ClF2N2O2/c25-21-11-13(9-10-28-21)22-19-7-8-20(31-19)23(22)24(30)29-14-5-6-16(18(27)12-14)15-3-1-2-4-17(15)26/h1-6,9-12,19-20H,7-8H2,(H,29,30)/t19-,20-/m0/s1.
What are the key properties of (1S,4S)-3-(2-chloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(1S,4S)-3-(2-chloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 438.86 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-3-(2-chloro-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).