tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C25H27F2N7O2 — CID 58057820

About tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 58057820) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 58057820
• Molecular Formula: C25H27F2N7O2
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.22
• IUPAC Name: tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(F)c3c(Cc4ccc(-n5cncn5)cc4F)ncnc32)CC1
• InChI: InChI=1S/C25H27F2N7O2/c1-25(2,3)36-24(35)32-8-6-17(7-9-32)33-12-20(27)22-21(29-14-30-23(22)33)10-16-4-5-18(11-19(16)26)34-15-28-13-31-34/h4-5,11-15,17H,6-10H2,1-3H3
• InChIKey: DRZAFACHJPEQLJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 90.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 58057820) is tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(F)c3c(Cc4ccc(-n5cncn5)cc4F)ncnc32)CC1.

What is the InChIKey of tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is DRZAFACHJPEQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-25(2,3)36-24(35)32-8-6-17(7-9-32)33-12-20(27)22-21(29-14-30-23(22)33)10-16-4-5-18(11-19(16)26)34-15-28-13-31-34/h4-5,11-15,17H,6-10H2,1-3H3.

What are the key properties of tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-fluoro-4-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58057820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).