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

C23H23F2N5O2S — CID 118683610

IUPAC1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]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)c1cccc(C(F)F)c1
InChIInChI=1S/C23H23F2N5O2S/c1-15-7-16(14-30(15)33(31,32)21-4-2-3-18(9-21)23(24)25)13-29-22-6-5-17(8-19(22)12-28-29)20-10-26-27-11-20/h2-6,8-12,15-16,23H,7,13-14H2,1H3,(H,26,27)/t15-,16+/m0/s1
InChIKeyOLZPQZSCPWWBSN-JKSUJKDBSA-N
MW471.53 g/mol
LogP4.46
Rot. Bonds6

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

1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole (PubChem CID 118683610) has the molecular formula C23H23F2N5O2S and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole.

Molecular Properties

Compound Name1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole
PubChem CID118683610
Molecular FormulaC23H23F2N5O2S
Molecular Weight471.53 g/mol
Exact Mass471.15
IUPAC Name1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]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)c1cccc(C(F)F)c1
InChIInChI=1S/C23H23F2N5O2S/c1-15-7-16(14-30(15)33(31,32)21-4-2-3-18(9-21)23(24)25)13-29-22-6-5-17(8-19(22)12-28-29)20-10-26-27-11-20/h2-6,8-12,15-16,23H,7,13-14H2,1H3,(H,26,27)/t15-,16+/m0/s1
InChIKeyOLZPQZSCPWWBSN-JKSUJKDBSA-N
XLogP4.46
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
The IUPAC name of 1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole (CID 118683610) is 1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole.
What is the SMILES notation for 1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
The canonical SMILES for 1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]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)c1cccc(C(F)F)c1.
What is the InChIKey of 1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
The InChIKey is OLZPQZSCPWWBSN-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H23F2N5O2S/c1-15-7-16(14-30(15)33(31,32)21-4-2-3-18(9-21)23(24)25)13-29-22-6-5-17(8-19(22)12-28-29)20-10-26-27-11-20/h2-6,8-12,15-16,23H,7,13-14H2,1H3,(H,26,27)/t15-,16+/m0/s1.
What are the key properties of 1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole has a molecular weight of 471.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,5S)-1-[3-(difluoromethyl)phenyl]sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole is sourced from PubChem (CID 118683610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).