1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

C23H24FN5O2S — CID 118676643

IUPAC1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESCc1cc(S(=O)(=O)N2C[C@H](Cn3ccc4nc(-c5cn[nH]c5)ccc43)C[C@@H]2C)ccc1F
InChIInChI=1S/C23H24FN5O2S/c1-15-9-19(3-4-20(15)24)32(30,31)29-14-17(10-16(29)2)13-28-8-7-22-23(28)6-5-21(27-22)18-11-25-26-12-18/h3-9,11-12,16-17H,10,13-14H2,1-2H3,(H,25,26)/t16-,17-/m0/s1
InChIKeyPWOKKUZNGFSGFI-IRXDYDNUSA-N
MW453.54 g/mol
LogP3.97
Rot. Bonds5

About 1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 118676643) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID118676643
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC Name1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESCc1cc(S(=O)(=O)N2C[C@H](Cn3ccc4nc(-c5cn[nH]c5)ccc43)C[C@@H]2C)ccc1F
InChIInChI=1S/C23H24FN5O2S/c1-15-9-19(3-4-20(15)24)32(30,31)29-14-17(10-16(29)2)13-28-8-7-22-23(28)6-5-21(27-22)18-11-25-26-12-18/h3-9,11-12,16-17H,10,13-14H2,1-2H3,(H,25,26)/t16-,17-/m0/s1
InChIKeyPWOKKUZNGFSGFI-IRXDYDNUSA-N
XLogP3.97
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 118676643) is 1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is Cc1cc(S(=O)(=O)N2C[C@H](Cn3ccc4nc(-c5cn[nH]c5)ccc43)C[C@@H]2C)ccc1F.
What is the InChIKey of 1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is PWOKKUZNGFSGFI-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-15-9-19(3-4-20(15)24)32(30,31)29-14-17(10-16(29)2)13-28-8-7-22-23(28)6-5-21(27-22)18-11-25-26-12-18/h3-9,11-12,16-17H,10,13-14H2,1-2H3,(H,25,26)/t16-,17-/m0/s1.
What are the key properties of 1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 453.54 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5S)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118676643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).