N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide

C21H22F3N5O3S — CID 135355352

IUPACN-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(N2CC[C@@H](NS(=O)(=O)C(F)(F)F)C2)cc1=O
InChIInChI=1S/C21H22F3N5O3S/c1-27-14-18(16-10-25-29(12-16)11-15-5-3-2-4-6-15)19(9-20(27)30)28-8-7-17(13-28)26-33(31,32)21(22,23)24/h2-6,9-10,12,14,17,26H,7-8,11,13H2,1H3/t17-/m1/s1
InChIKeyJQWJMYLVBMOHBK-QGZVFWFLSA-N
MW481.50 g/mol
LogP2.32
Rot. Bonds6

About N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide

N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 135355352) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID135355352
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC NameN-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(N2CC[C@@H](NS(=O)(=O)C(F)(F)F)C2)cc1=O
InChIInChI=1S/C21H22F3N5O3S/c1-27-14-18(16-10-25-29(12-16)11-15-5-3-2-4-6-15)19(9-20(27)30)28-8-7-17(13-28)26-33(31,32)21(22,23)24/h2-6,9-10,12,14,17,26H,7-8,11,13H2,1H3/t17-/m1/s1
InChIKeyJQWJMYLVBMOHBK-QGZVFWFLSA-N
XLogP2.32
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Related Compounds

US10617680, Example 160
CID 135355041
US10617680, Example 37
CID 135355130
US10617680, Example 172
CID 135355173
US10617680, Example 47
CID 135355225
US10617680, Example 41
CID 135355226
US10617680, Example 61
CID 135355263
US10617680, Example 53
CID 135355266
US10617680, Example 55
CID 135355278
US10617680, Example 87
CID 135355327
US10617680, Example 158
CID 135355351
US10617680, Example 42
CID 135355412
US10617680, Example 89
CID 135355495

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide (CID 135355352) is N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide is Cn1cc(-c2cnn(Cc3ccccc3)c2)c(N2CC[C@@H](NS(=O)(=O)C(F)(F)F)C2)cc1=O.
What is the InChIKey of N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JQWJMYLVBMOHBK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-27-14-18(16-10-25-29(12-16)11-15-5-3-2-4-6-15)19(9-20(27)30)28-8-7-17(13-28)26-33(31,32)21(22,23)24/h2-6,9-10,12,14,17,26H,7-8,11,13H2,1H3/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide?
N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 481.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 135355352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).