5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide

C20H21ClFN5O2S — CID 129120685

IUPAC5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide
SMILESCn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C20H21ClFN5O2S/c1-27-16(6-9-25-27)13-4-2-3-5-17(13)29-18-11-15(22)19(10-14(18)21)30(28)26-20-7-8-23-12-24-20/h6-13,17H,2-5H2,1H3,(H,23,24,26)/t13-,17+,30?/m1/s1
InChIKeyFDBLRKWBWIKMOL-OHBGSWDWSA-N
MW449.94 g/mol
LogP4.24
Rot. Bonds6

About 5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide

5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide (PubChem CID 129120685) has the molecular formula C20H21ClFN5O2S and a molecular weight of 449.94 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide
PubChem CID129120685
Molecular FormulaC20H21ClFN5O2S
Molecular Weight449.94 g/mol
Exact Mass449.11
IUPAC Name5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide
SMILESCn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C20H21ClFN5O2S/c1-27-16(6-9-25-27)13-4-2-3-5-17(13)29-18-11-15(22)19(10-14(18)21)30(28)26-20-7-8-23-12-24-20/h6-13,17H,2-5H2,1H3,(H,23,24,26)/t13-,17+,30?/m1/s1
InChIKeyFDBLRKWBWIKMOL-OHBGSWDWSA-N
XLogP4.24
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide?
The IUPAC name of 5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide (CID 129120685) is 5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide is Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide?
The InChIKey is FDBLRKWBWIKMOL-OHBGSWDWSA-N. The full InChI is InChI=1S/C20H21ClFN5O2S/c1-27-16(6-9-25-27)13-4-2-3-5-17(13)29-18-11-15(22)19(10-14(18)21)30(28)26-20-7-8-23-12-24-20/h6-13,17H,2-5H2,1H3,(H,23,24,26)/t13-,17+,30?/m1/s1.
What are the key properties of 5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide?
5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide has a molecular weight of 449.94 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide is sourced from PubChem (CID 129120685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).