2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H16F3N5O — CID 162642999

IUPAC2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)14-2-1-3-16(11-14)28-18(30)10-13-4-6-15(7-5-13)29-20-17-8-9-25-19(17)26-12-27-20/h1-9,11-12H,10H2,(H,28,30)(H2,25,26,27,29)
InChIKeyOSTYGANAJGUOEL-UHFFFAOYSA-N
MW411.39 g/mol
LogP4.90
Rot. Bonds5

About 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 162642999) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID162642999
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)14-2-1-3-16(11-14)28-18(30)10-13-4-6-15(7-5-13)29-20-17-8-9-25-19(17)26-12-27-20/h1-9,11-12H,10H2,(H,28,30)(H2,25,26,27,29)
InChIKeyOSTYGANAJGUOEL-UHFFFAOYSA-N
XLogP4.90
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 162642999) is 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OSTYGANAJGUOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)14-2-1-3-16(11-14)28-18(30)10-13-4-6-15(7-5-13)29-20-17-8-9-25-19(17)26-12-27-20/h1-9,11-12H,10H2,(H,28,30)(H2,25,26,27,29).
What are the key properties of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 411.39 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 162642999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).