2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

C20H20F4N6O — CID 51001508

IUPAC2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1cc(C(F)(F)F)ccc1F)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H20F4N6O/c21-15-4-3-12(20(22,23)24)8-16(15)26-9-17(31)29-13-2-1-7-30(10-13)19-14-5-6-25-18(14)27-11-28-19/h3-6,8,11,13,26H,1-2,7,9-10H2,(H,29,31)(H,25,27,28)
InChIKeyTWDDGVCDPDPSDD-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.31
Rot. Bonds5

About 2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 51001508) has the molecular formula C20H20F4N6O and a molecular weight of 436.41 g/mol. Its IUPAC name is 2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID51001508
Molecular FormulaC20H20F4N6O
Molecular Weight436.41 g/mol
Exact Mass436.16
IUPAC Name2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1cc(C(F)(F)F)ccc1F)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H20F4N6O/c21-15-4-3-12(20(22,23)24)8-16(15)26-9-17(31)29-13-2-1-7-30(10-13)19-14-5-6-25-18(14)27-11-28-19/h3-6,8,11,13,26H,1-2,7,9-10H2,(H,29,31)(H,25,27,28)
InChIKeyTWDDGVCDPDPSDD-UHFFFAOYSA-N
XLogP3.31
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 51001508) is 2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is O=C(CNc1cc(C(F)(F)F)ccc1F)NC1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is TWDDGVCDPDPSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6O/c21-15-4-3-12(20(22,23)24)8-16(15)26-9-17(31)29-13-2-1-7-30(10-13)19-14-5-6-25-18(14)27-11-28-19/h3-6,8,11,13,26H,1-2,7,9-10H2,(H,29,31)(H,25,27,28).
What are the key properties of 2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 436.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 51001508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).