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

C22H22FN5O2S — CID 118676740

IUPAC1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESC[C@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C22H22FN5O2S/c1-15-10-16(14-28(15)31(29,30)22-5-3-2-4-18(22)23)13-27-9-8-20-21(27)7-6-19(26-20)17-11-24-25-12-17/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyVPNXDAOOQRCBLG-HOTGVXAUSA-N
MW439.52 g/mol
LogP3.66
Rot. Bonds5

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

1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 118676740) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID118676740
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESC[C@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C22H22FN5O2S/c1-15-10-16(14-28(15)31(29,30)22-5-3-2-4-18(22)23)13-27-9-8-20-21(27)7-6-19(26-20)17-11-24-25-12-17/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyVPNXDAOOQRCBLG-HOTGVXAUSA-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,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 118676740) is 1-[[(3S,5S)-1-(2-fluorophenyl)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-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is C[C@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is VPNXDAOOQRCBLG-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-15-10-16(14-28(15)31(29,30)22-5-3-2-4-18(22)23)13-27-9-8-20-21(27)7-6-19(26-20)17-11-24-25-12-17/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,24,25)/t15-,16-/m0/s1.
What are the key properties of 1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[[(3S,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine 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,5S)-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118676740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).