(3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide

C22H28N6O2S — CID 125027248

IUPAC(3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide
SMILESCc1ccccc1CNc1cc(-c2cn[nH]c2[C@@H]2CCN(S(=O)(=O)N(C)C)C2)ccn1
InChIInChI=1S/C22H28N6O2S/c1-16-6-4-5-7-18(16)13-24-21-12-17(8-10-23-21)20-14-25-26-22(20)19-9-11-28(15-19)31(29,30)27(2)3/h4-8,10,12,14,19H,9,11,13,15H2,1-3H3,(H,23,24)(H,25,26)/t19-/m1/s1
InChIKeyZZKLBRLMPJKWJY-LJQANCHMSA-N
MW440.57 g/mol
LogP2.99
Rot. Bonds7

About (3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide

(3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide (PubChem CID 125027248) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is (3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide
PubChem CID125027248
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name(3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide
SMILESCc1ccccc1CNc1cc(-c2cn[nH]c2[C@@H]2CCN(S(=O)(=O)N(C)C)C2)ccn1
InChIInChI=1S/C22H28N6O2S/c1-16-6-4-5-7-18(16)13-24-21-12-17(8-10-23-21)20-14-25-26-22(20)19-9-11-28(15-19)31(29,30)27(2)3/h4-8,10,12,14,19H,9,11,13,15H2,1-3H3,(H,23,24)(H,25,26)/t19-/m1/s1
InChIKeyZZKLBRLMPJKWJY-LJQANCHMSA-N
XLogP2.99
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide?
The IUPAC name of (3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide (CID 125027248) is (3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide?
The canonical SMILES for (3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide is Cc1ccccc1CNc1cc(-c2cn[nH]c2[C@@H]2CCN(S(=O)(=O)N(C)C)C2)ccn1.
What is the InChIKey of (3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide?
The InChIKey is ZZKLBRLMPJKWJY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-16-6-4-5-7-18(16)13-24-21-12-17(8-10-23-21)20-14-25-26-22(20)19-9-11-28(15-19)31(29,30)27(2)3/h4-8,10,12,14,19H,9,11,13,15H2,1-3H3,(H,23,24)(H,25,26)/t19-/m1/s1.
What are the key properties of (3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide?
(3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide has a molecular weight of 440.57 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 125027248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).