2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide

C19H22F3N7O3S — CID 138708526

IUPAC2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCS(=O)(=O)N1CCC(CC(=O)NCC(F)(F)F)(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C19H22F3N7O3S/c1-33(31,32)28-6-3-18(4-7-28,8-15(30)24-11-19(20,21)22)29-10-13(9-27-29)16-14-2-5-23-17(14)26-12-25-16/h2,5,9-10,12H,3-4,6-8,11H2,1H3,(H,24,30)(H,23,25,26)
InChIKeyLGXFAOSOOJLMOW-UHFFFAOYSA-N
MW485.49 g/mol
LogP1.64
Rot. Bonds6

About 2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 138708526) has the molecular formula C19H22F3N7O3S and a molecular weight of 485.49 g/mol. Its IUPAC name is 2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID138708526
Molecular FormulaC19H22F3N7O3S
Molecular Weight485.49 g/mol
Exact Mass485.15
IUPAC Name2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCS(=O)(=O)N1CCC(CC(=O)NCC(F)(F)F)(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C19H22F3N7O3S/c1-33(31,32)28-6-3-18(4-7-28,8-15(30)24-11-19(20,21)22)29-10-13(9-27-29)16-14-2-5-23-17(14)26-12-25-16/h2,5,9-10,12H,3-4,6-8,11H2,1H3,(H,24,30)(H,23,25,26)
InChIKeyLGXFAOSOOJLMOW-UHFFFAOYSA-N
XLogP1.64
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 138708526) is 2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide is CS(=O)(=O)N1CCC(CC(=O)NCC(F)(F)F)(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1.
What is the InChIKey of 2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is LGXFAOSOOJLMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O3S/c1-33(31,32)28-6-3-18(4-7-28,8-15(30)24-11-19(20,21)22)29-10-13(9-27-29)16-14-2-5-23-17(14)26-12-25-16/h2,5,9-10,12H,3-4,6-8,11H2,1H3,(H,24,30)(H,23,25,26).
What are the key properties of 2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 485.49 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methylsulfonyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 138708526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).