6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide

C22H22F3N5OS — CID 166716754

IUPAC6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide
SMILESCc1ccccc1-c1nc(NS(=O)c2cccc(N3CCC(N)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C22H22F3N5OS/c1-14-5-2-3-6-16(14)21-17(22(23,24)25)9-10-18(27-21)29-32(31)20-8-4-7-19(28-20)30-12-11-15(26)13-30/h2-10,15H,11-13,26H2,1H3,(H,27,29)
InChIKeyMMPOGDJJPBVPHP-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.14
Rot. Bonds5

About 6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide

6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide (PubChem CID 166716754) has the molecular formula C22H22F3N5OS and a molecular weight of 461.51 g/mol. Its IUPAC name is 6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide.

Molecular Properties

Compound Name6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide
PubChem CID166716754
Molecular FormulaC22H22F3N5OS
Molecular Weight461.51 g/mol
Exact Mass461.15
IUPAC Name6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide
SMILESCc1ccccc1-c1nc(NS(=O)c2cccc(N3CCC(N)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C22H22F3N5OS/c1-14-5-2-3-6-16(14)21-17(22(23,24)25)9-10-18(27-21)29-32(31)20-8-4-7-19(28-20)30-12-11-15(26)13-30/h2-10,15H,11-13,26H2,1H3,(H,27,29)
InChIKeyMMPOGDJJPBVPHP-UHFFFAOYSA-N
XLogP4.14
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide?
The IUPAC name of 6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide (CID 166716754) is 6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide.
What is the SMILES notation for 6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide?
The canonical SMILES for 6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide is Cc1ccccc1-c1nc(NS(=O)c2cccc(N3CCC(N)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of 6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide?
The InChIKey is MMPOGDJJPBVPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5OS/c1-14-5-2-3-6-16(14)21-17(22(23,24)25)9-10-18(27-21)29-32(31)20-8-4-7-19(28-20)30-12-11-15(26)13-30/h2-10,15H,11-13,26H2,1H3,(H,27,29).
What are the key properties of 6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide?
6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide has a molecular weight of 461.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopyrrolidin-1-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfinamide is sourced from PubChem (CID 166716754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).