N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C21H13F6N5O — CID 71502627

About N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 71502627) has the molecular formula C21H13F6N5O and a molecular weight of 465.36 g/mol. Its IUPAC name is N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 71502627
• Molecular Formula: C21H13F6N5O
• Molecular Weight: 465.36 g/mol
• Exact Mass: 465.10
• IUPAC Name: N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1c[nH]c2ncncc12
• InChI: InChI=1S/C21H13F6N5O/c22-20(23,24)12-5-3-11(4-6-12)16(17-15(21(25,26)27)2-1-7-29-17)32-19(33)14-9-30-18-13(14)8-28-10-31-18/h1-10,16H,(H,32,33)(H,28,30,31)/t16-/m0/s1
• InChIKey: AXIJOYKUXYXQCV-INIZCTEOSA-N
• XLogP: 4.91
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.36
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 71502627) is N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1c[nH]c2ncncc12.

What is the InChIKey of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is AXIJOYKUXYXQCV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H13F6N5O/c22-20(23,24)12-5-3-11(4-6-12)16(17-15(21(25,26)27)2-1-7-29-17)32-19(33)14-9-30-18-13(14)8-28-10-31-18/h1-10,16H,(H,32,33)(H,28,30,31)/t16-/m0/s1.

What are the key properties of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 465.36 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 71502627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).