[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

C21H15ClF3N5O2S — CID 143745121

About [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone (PubChem CID 143745121) has the molecular formula C21H15ClF3N5O2S and a molecular weight of 493.90 g/mol. Its IUPAC name is [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone.

Molecular Properties

• Compound Name: [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
• PubChem CID: 143745121
• Molecular Formula: C21H15ClF3N5O2S
• Molecular Weight: 493.90 g/mol
• Exact Mass: 493.06
• IUPAC Name: [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
• SMILES: COCc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NSc2ccc(Cl)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C21H15ClF3N5O2S/c1-32-9-11-6-16(30-33-12-2-3-15(22)14(7-12)21(23,24)25)18(27-8-11)19(31)17-13-4-5-26-20(13)29-10-28-17/h2-8,10,30H,9H2,1H3,(H,26,28,29)
• InChIKey: BVUNYWLZXYLFCQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.90
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?

The IUPAC name of [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone (CID 143745121) is [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone.

What is the SMILES notation for [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?

The canonical SMILES for [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone is COCc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NSc2ccc(Cl)c(C(F)(F)F)c2)c1.

What is the InChIKey of [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?

The InChIKey is BVUNYWLZXYLFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O2S/c1-32-9-11-6-16(30-33-12-2-3-15(22)14(7-12)21(23,24)25)18(27-8-11)19(31)17-13-4-5-26-20(13)29-10-28-17/h2-8,10,30H,9H2,1H3,(H,26,28,29).

What are the key properties of [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?

[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone has a molecular weight of 493.90 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-(methoxymethyl)-2-pyridinyl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone is sourced from PubChem (CID 143745121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).