6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride

C22H23ClF3N5O2S — CID 134308318

IUPAC6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CC[C@@H](N)C3)n2)ccc1C(F)(F)F.Cl
InChIInChI=1S/C22H22F3N5O2S.ClH/c1-14-5-2-3-6-16(14)21-17(22(23,24)25)9-10-18(27-21)29-33(31,32)20-8-4-7-19(28-20)30-12-11-15(26)13-30;/h2-10,15H,11-13,26H2,1H3,(H,27,29);1H/t15-;/m1./s1
InChIKeyAQJDBMGUMJSZDN-XFULWGLBSA-N
MW513.97 g/mol
LogP4.23
Rot. Bonds5

About 6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride

6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride (PubChem CID 134308318) has the molecular formula C22H23ClF3N5O2S and a molecular weight of 513.97 g/mol. Its IUPAC name is 6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride
PubChem CID134308318
Molecular FormulaC22H23ClF3N5O2S
Molecular Weight513.97 g/mol
Exact Mass513.12
IUPAC Name6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CC[C@@H](N)C3)n2)ccc1C(F)(F)F.Cl
InChIInChI=1S/C22H22F3N5O2S.ClH/c1-14-5-2-3-6-16(14)21-17(22(23,24)25)9-10-18(27-21)29-33(31,32)20-8-4-7-19(28-20)30-12-11-15(26)13-30;/h2-10,15H,11-13,26H2,1H3,(H,27,29);1H/t15-;/m1./s1
InChIKeyAQJDBMGUMJSZDN-XFULWGLBSA-N
XLogP4.23
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.97
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride?
The IUPAC name of 6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride (CID 134308318) is 6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride.
What is the SMILES notation for 6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride?
The canonical SMILES for 6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CC[C@@H](N)C3)n2)ccc1C(F)(F)F.Cl.
What is the InChIKey of 6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride?
The InChIKey is AQJDBMGUMJSZDN-XFULWGLBSA-N. The full InChI is InChI=1S/C22H22F3N5O2S.ClH/c1-14-5-2-3-6-16(14)21-17(22(23,24)25)9-10-18(27-21)29-33(31,32)20-8-4-7-19(28-20)30-12-11-15(26)13-30;/h2-10,15H,11-13,26H2,1H3,(H,27,29);1H/t15-;/m1./s1.
What are the key properties of 6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride?
6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride has a molecular weight of 513.97 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride is sourced from PubChem (CID 134308318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).