N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide

C20H26ClN5O3S — CID 175532117

IUPACN-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide
SMILESCC1(C)Cc2c(-c3cc(NC(=O)CC4CCN(S(C)(=O)=O)C4)ncc3Cl)cnn2C1
InChIInChI=1S/C20H26ClN5O3S/c1-20(2)8-17-15(9-23-26(17)12-20)14-7-18(22-10-16(14)21)24-19(27)6-13-4-5-25(11-13)30(3,28)29/h7,9-10,13H,4-6,8,11-12H2,1-3H3,(H,22,24,27)
InChIKeyJEZLSYKABRGTEO-UHFFFAOYSA-N
MW451.98 g/mol
LogP2.79
Rot. Bonds5

About N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide

N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide (PubChem CID 175532117) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide
PubChem CID175532117
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC NameN-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide
SMILESCC1(C)Cc2c(-c3cc(NC(=O)CC4CCN(S(C)(=O)=O)C4)ncc3Cl)cnn2C1
InChIInChI=1S/C20H26ClN5O3S/c1-20(2)8-17-15(9-23-26(17)12-20)14-7-18(22-10-16(14)21)24-19(27)6-13-4-5-25(11-13)30(3,28)29/h7,9-10,13H,4-6,8,11-12H2,1-3H3,(H,22,24,27)
InChIKeyJEZLSYKABRGTEO-UHFFFAOYSA-N
XLogP2.79
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide?
The IUPAC name of N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide (CID 175532117) is N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide.
What is the SMILES notation for N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide?
The canonical SMILES for N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide is CC1(C)Cc2c(-c3cc(NC(=O)CC4CCN(S(C)(=O)=O)C4)ncc3Cl)cnn2C1.
What is the InChIKey of N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide?
The InChIKey is JEZLSYKABRGTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-20(2)8-17-15(9-23-26(17)12-20)14-7-18(22-10-16(14)21)24-19(27)6-13-4-5-25(11-13)30(3,28)29/h7,9-10,13H,4-6,8,11-12H2,1-3H3,(H,22,24,27).
What are the key properties of N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide?
N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide has a molecular weight of 451.98 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(1-methylsulfonylpyrrolidin-3-yl)acetamide is sourced from PubChem (CID 175532117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).