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

C20H21F3N6O — CID 51000855

IUPACN-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cccc(C(F)(F)F)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)13-3-1-4-14(9-13)25-10-17(30)28-15-5-2-8-29(11-15)19-16-6-7-24-18(16)26-12-27-19/h1,3-4,6-7,9,12,15,25H,2,5,8,10-11H2,(H,28,30)(H,24,26,27)
InChIKeyIRTYERGYQXEEST-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.17
Rot. Bonds5

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

N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide (PubChem CID 51000855) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
PubChem CID51000855
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC NameN-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cccc(C(F)(F)F)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)13-3-1-4-14(9-13)25-10-17(30)28-15-5-2-8-29(11-15)19-16-6-7-24-18(16)26-12-27-19/h1,3-4,6-7,9,12,15,25H,2,5,8,10-11H2,(H,28,30)(H,24,26,27)
InChIKeyIRTYERGYQXEEST-UHFFFAOYSA-N
XLogP3.17
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide (CID 51000855) is N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide is O=C(CNc1cccc(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-(trifluoromethyl)anilino]acetamide?
The InChIKey is IRTYERGYQXEEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c21-20(22,23)13-3-1-4-14(9-13)25-10-17(30)28-15-5-2-8-29(11-15)19-16-6-7-24-18(16)26-12-27-19/h1,3-4,6-7,9,12,15,25H,2,5,8,10-11H2,(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-(trifluoromethyl)anilino]acetamide?
N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide has a molecular weight of 418.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 51000855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).