5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine

C24H23ClFNO4S — CID 144526729

IUPAC5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine
SMILESO=S(=O)(CC1CC1)C12C=C1C21CCOC[C@@H]1COc1ccc(-c2ccc(Cl)cn2)cc1F
InChIInChI=1S/C24H23ClFNO4S/c25-18-4-5-20(27-11-18)16-3-6-21(19(26)9-16)31-13-17-12-30-8-7-23(17)22-10-24(22,23)32(28,29)14-15-1-2-15/h3-6,9-11,15,17H,1-2,7-8,12-14H2/t17-,23?,24?/m1/s1
InChIKeyJRNPHWDDXUXNEH-ZPSAWSNLSA-N
MW475.97 g/mol
LogP4.46
Rot. Bonds7

About 5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine

5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine (PubChem CID 144526729) has the molecular formula C24H23ClFNO4S and a molecular weight of 475.97 g/mol. Its IUPAC name is 5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine.

Molecular Properties

Compound Name5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine
PubChem CID144526729
Molecular FormulaC24H23ClFNO4S
Molecular Weight475.97 g/mol
Exact Mass475.10
IUPAC Name5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine
SMILESO=S(=O)(CC1CC1)C12C=C1C21CCOC[C@@H]1COc1ccc(-c2ccc(Cl)cn2)cc1F
InChIInChI=1S/C24H23ClFNO4S/c25-18-4-5-20(27-11-18)16-3-6-21(19(26)9-16)31-13-17-12-30-8-7-23(17)22-10-24(22,23)32(28,29)14-15-1-2-15/h3-6,9-11,15,17H,1-2,7-8,12-14H2/t17-,23?,24?/m1/s1
InChIKeyJRNPHWDDXUXNEH-ZPSAWSNLSA-N
XLogP4.46
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine?
The IUPAC name of 5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine (CID 144526729) is 5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine.
What is the SMILES notation for 5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine?
The canonical SMILES for 5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine is O=S(=O)(CC1CC1)C12C=C1C21CCOC[C@@H]1COc1ccc(-c2ccc(Cl)cn2)cc1F.
What is the InChIKey of 5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine?
The InChIKey is JRNPHWDDXUXNEH-ZPSAWSNLSA-N. The full InChI is InChI=1S/C24H23ClFNO4S/c25-18-4-5-20(27-11-18)16-3-6-21(19(26)9-16)31-13-17-12-30-8-7-23(17)22-10-24(22,23)32(28,29)14-15-1-2-15/h3-6,9-11,15,17H,1-2,7-8,12-14H2/t17-,23?,24?/m1/s1.
What are the key properties of 5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine?
5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine has a molecular weight of 475.97 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine is sourced from PubChem (CID 144526729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).