1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole

C22H22FN5O2S — CID 118674502

IUPAC1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole
SMILESC[C@@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C22H22FN5O2S/c1-15-8-16(14-28(15)31(29,30)22-5-3-2-4-20(22)23)13-27-21-7-6-17(9-18(21)12-26-27)19-10-24-25-11-19/h2-7,9-12,15-16H,8,13-14H2,1H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyITDKCGMNWLISHR-CVEARBPZSA-N
MW439.52 g/mol
LogP3.66
Rot. Bonds5

About 1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole

1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole (PubChem CID 118674502) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole.

Molecular Properties

Compound Name1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole
PubChem CID118674502
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole
SMILESC[C@@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C22H22FN5O2S/c1-15-8-16(14-28(15)31(29,30)22-5-3-2-4-20(22)23)13-27-21-7-6-17(9-18(21)12-26-27)19-10-24-25-11-19/h2-7,9-12,15-16H,8,13-14H2,1H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyITDKCGMNWLISHR-CVEARBPZSA-N
XLogP3.66
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
The IUPAC name of 1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole (CID 118674502) is 1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole.
What is the SMILES notation for 1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
The canonical SMILES for 1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole is C[C@@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of 1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
The InChIKey is ITDKCGMNWLISHR-CVEARBPZSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-15-8-16(14-28(15)31(29,30)22-5-3-2-4-20(22)23)13-27-21-7-6-17(9-18(21)12-26-27)19-10-24-25-11-19/h2-7,9-12,15-16H,8,13-14H2,1H3,(H,24,25)/t15-,16+/m1/s1.
What are the key properties of 1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole has a molecular weight of 439.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5R)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole is sourced from PubChem (CID 118674502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).