N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide

C22H16F3N5O2S — CID 90683705

IUPACN-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESCn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(SC(F)(F)F)cc3)c2)c2cncnc21
InChIInChI=1S/C22H16F3N5O2S/c1-30-11-18(17-10-27-12-28-21(17)30)20(32)14-7-15(9-26-8-14)29-19(31)6-13-2-4-16(5-3-13)33-22(23,24)25/h2-5,7-12H,6H2,1H3,(H,29,31)
InChIKeyVDOZEMPKBPSBOB-UHFFFAOYSA-N
MW471.46 g/mol
LogP4.39
Rot. Bonds6

About N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide

N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide (PubChem CID 90683705) has the molecular formula C22H16F3N5O2S and a molecular weight of 471.46 g/mol. Its IUPAC name is N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide
PubChem CID90683705
Molecular FormulaC22H16F3N5O2S
Molecular Weight471.46 g/mol
Exact Mass471.10
IUPAC NameN-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESCn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(SC(F)(F)F)cc3)c2)c2cncnc21
InChIInChI=1S/C22H16F3N5O2S/c1-30-11-18(17-10-27-12-28-21(17)30)20(32)14-7-15(9-26-8-14)29-19(31)6-13-2-4-16(5-3-13)33-22(23,24)25/h2-5,7-12H,6H2,1H3,(H,29,31)
InChIKeyVDOZEMPKBPSBOB-UHFFFAOYSA-N
XLogP4.39
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide (CID 90683705) is N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide is Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(SC(F)(F)F)cc3)c2)c2cncnc21.
What is the InChIKey of N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is VDOZEMPKBPSBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2S/c1-30-11-18(17-10-27-12-28-21(17)30)20(32)14-7-15(9-26-8-14)29-19(31)6-13-2-4-16(5-3-13)33-22(23,24)25/h2-5,7-12H,6H2,1H3,(H,29,31).
What are the key properties of N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide?
N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 471.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 90683705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).