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

C23H17F2N3O2 — CID 118510747

IUPAC(1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2cnccn2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H17F2N3O2/c24-16-4-2-1-3-14(16)15-6-5-13(11-17(15)25)28-23(29)22-20-8-7-19(30-20)21(22)18-12-26-9-10-27-18/h1-6,9-12,19-20H,7-8H2,(H,28,29)/t19-,20+/m0/s1
InChIKeyLKOYFWPMKRXQTI-VQTJNVASSA-N
MW405.40 g/mol
LogP4.38
Rot. Bonds4

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

(1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510747) has the molecular formula C23H17F2N3O2 and a molecular weight of 405.40 g/mol. Its IUPAC name is (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118510747
Molecular FormulaC23H17F2N3O2
Molecular Weight405.40 g/mol
Exact Mass405.13
IUPAC Name(1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2cnccn2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H17F2N3O2/c24-16-4-2-1-3-14(16)15-6-5-13(11-17(15)25)28-23(29)22-20-8-7-19(30-20)21(22)18-12-26-9-10-27-18/h1-6,9-12,19-20H,7-8H2,(H,28,29)/t19-,20+/m0/s1
InChIKeyLKOYFWPMKRXQTI-VQTJNVASSA-N
XLogP4.38
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(2S)-oxan-2-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 67208321
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(2R)-oxan-2-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 67208323
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(2R,6S)-6-propan-2-yloxan-2-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 68089751
6-(2,6-difluorophenyl)-5-fluoro-N-[4-(oxan-2-yl)-3-pyridinyl]pyridine-2-carboxamide
CID 77241068
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(2S)-2-fluorooxan-2-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 89534680
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(2R)-2-fluorooxan-2-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 89534681
(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-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510638
(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,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyridin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510663

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118510747) is (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyrazin-2-yl-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-pyrazin-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is O=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2cnccn2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is LKOYFWPMKRXQTI-VQTJNVASSA-N. The full InChI is InChI=1S/C23H17F2N3O2/c24-16-4-2-1-3-14(16)15-6-5-13(11-17(15)25)28-23(29)22-20-8-7-19(30-20)21(22)18-12-26-9-10-27-18/h1-6,9-12,19-20H,7-8H2,(H,28,29)/t19-,20+/m0/s1.
What are the key properties of (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 405.40 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).