(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

C22H17F2N3O2 — CID 118510599

IUPAC(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2ccn[nH]2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C22H17F2N3O2/c23-15-4-2-1-3-13(15)14-6-5-12(11-16(14)24)26-22(28)21-19-8-7-18(29-19)20(21)17-9-10-25-27-17/h1-6,9-11,18-19H,7-8H2,(H,25,27)(H,26,28)/t18-,19-/m0/s1
InChIKeyYBXHBRXUWDXRDH-OALUTQOASA-N
MW393.39 g/mol
LogP4.31
Rot. Bonds4

About (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510599) has the molecular formula C22H17F2N3O2 and a molecular weight of 393.39 g/mol. Its IUPAC name is (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118510599
Molecular FormulaC22H17F2N3O2
Molecular Weight393.39 g/mol
Exact Mass393.13
IUPAC Name(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2ccn[nH]2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C22H17F2N3O2/c23-15-4-2-1-3-13(15)14-6-5-12(11-16(14)24)26-22(28)21-19-8-7-18(29-19)20(21)17-9-10-25-27-17/h1-6,9-11,18-19H,7-8H2,(H,25,27)(H,26,28)/t18-,19-/m0/s1
InChIKeyYBXHBRXUWDXRDH-OALUTQOASA-N
XLogP4.31
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118510599) is (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is O=C(Nc1ccc(-c2ccccc2F)c(F)c1)C1=C(c2ccn[nH]2)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is YBXHBRXUWDXRDH-OALUTQOASA-N. The full InChI is InChI=1S/C22H17F2N3O2/c23-15-4-2-1-3-13(15)14-6-5-12(11-16(14)24)26-22(28)21-19-8-7-18(29-19)20(21)17-9-10-25-27-17/h1-6,9-11,18-19H,7-8H2,(H,25,27)(H,26,28)/t18-,19-/m0/s1.
What are the key properties of (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 393.39 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).