N-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid

C28H21ClF3N5O3 — CID 44527668

IUPACN-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccc(Cl)c1)Nc1cccc(-c2c[nH]c3nc(Nc4ccccc4)ncc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H20ClN5O.C2HF3O2/c27-19-8-4-6-17(12-19)13-24(33)30-21-11-5-7-18(14-21)22-15-28-25-23(22)16-29-26(32-25)31-20-9-2-1-3-10-20;3-2(4,5)1(6)7/h1-12,14-16H,13H2,(H,30,33)(H2,28,29,31,32);(H,6,7)
InChIKeyMFMDOAOSJJMEBC-UHFFFAOYSA-N
MW567.96 g/mol
LogP6.84
Rot. Bonds6

About N-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid

N-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 44527668) has the molecular formula C28H21ClF3N5O3 and a molecular weight of 567.96 g/mol. Its IUPAC name is N-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID44527668
Molecular FormulaC28H21ClF3N5O3
Molecular Weight567.96 g/mol
Exact Mass567.13
IUPAC NameN-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccc(Cl)c1)Nc1cccc(-c2c[nH]c3nc(Nc4ccccc4)ncc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H20ClN5O.C2HF3O2/c27-19-8-4-6-17(12-19)13-24(33)30-21-11-5-7-18(14-21)22-15-28-25-23(22)16-29-26(32-25)31-20-9-2-1-3-10-20;3-2(4,5)1(6)7/h1-12,14-16H,13H2,(H,30,33)(H2,28,29,31,32);(H,6,7)
InChIKeyMFMDOAOSJJMEBC-UHFFFAOYSA-N
XLogP6.84
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.96
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid (CID 44527668) is N-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid is O=C(Cc1cccc(Cl)c1)Nc1cccc(-c2c[nH]c3nc(Nc4ccccc4)ncc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MFMDOAOSJJMEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O.C2HF3O2/c27-19-8-4-6-17(12-19)13-24(33)30-21-11-5-7-18(14-21)22-15-28-25-23(22)16-29-26(32-25)31-20-9-2-1-3-10-20;3-2(4,5)1(6)7/h1-12,14-16H,13H2,(H,30,33)(H2,28,29,31,32);(H,6,7).
What are the key properties of N-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid?
N-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 567.96 g/mol, XLogP of 6.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-(3-chlorophenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).