N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide

C20H21F3N6O3S — CID 77451721

IUPACN-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide
SMILESO=C(CNc1cccc(S(=O)(=O)C(F)(F)F)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H21F3N6O3S/c21-20(22,23)33(31,32)15-5-1-3-13(9-15)25-10-17(30)28-14-4-2-8-29(11-14)19-16-6-7-24-18(16)26-12-27-19/h1,3,5-7,9,12,14,25H,2,4,8,10-11H2,(H,28,30)(H,24,26,27)
InChIKeyNWJUBZIKABFQKS-UHFFFAOYSA-N
MW482.49 g/mol
LogP2.45
Rot. Bonds6

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

N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide (PubChem CID 77451721) has the molecular formula C20H21F3N6O3S and a molecular weight of 482.49 g/mol. Its IUPAC name is N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide.

Molecular Properties

Compound NameN-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide
PubChem CID77451721
Molecular FormulaC20H21F3N6O3S
Molecular Weight482.49 g/mol
Exact Mass482.13
IUPAC NameN-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide
SMILESO=C(CNc1cccc(S(=O)(=O)C(F)(F)F)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H21F3N6O3S/c21-20(22,23)33(31,32)15-5-1-3-13(9-15)25-10-17(30)28-14-4-2-8-29(11-14)19-16-6-7-24-18(16)26-12-27-19/h1,3,5-7,9,12,14,25H,2,4,8,10-11H2,(H,28,30)(H,24,26,27)
InChIKeyNWJUBZIKABFQKS-UHFFFAOYSA-N
XLogP2.45
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide?
The IUPAC name of N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide (CID 77451721) is N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide.
What is the SMILES notation for N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide?
The canonical SMILES for N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide is O=C(CNc1cccc(S(=O)(=O)C(F)(F)F)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide?
The InChIKey is NWJUBZIKABFQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3S/c21-20(22,23)33(31,32)15-5-1-3-13(9-15)25-10-17(30)28-14-4-2-8-29(11-14)19-16-6-7-24-18(16)26-12-27-19/h1,3,5-7,9,12,14,25H,2,4,8,10-11H2,(H,28,30)(H,24,26,27).
What are the key properties of N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide?
N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide has a molecular weight of 482.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethylsulfonyl)anilino]acetamide is sourced from PubChem (CID 77451721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).