tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate

C22H24ClF3N6O2 — CID 67285135

About tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate

tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate (PubChem CID 67285135) has the molecular formula C22H24ClF3N6O2 and a molecular weight of 496.92 g/mol. Its IUPAC name is tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate
• PubChem CID: 67285135
• Molecular Formula: C22H24ClF3N6O2
• Molecular Weight: 496.92 g/mol
• Exact Mass: 496.16
• IUPAC Name: tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(F)(F)CC1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
• InChI: InChI=1S/C22H24ClF3N6O2/c1-21(2,3)34-20(33)32-5-4-22(25,26)7-13(32)9-28-19-16(24)11-30-18(31-19)15-10-29-17-14(15)6-12(23)8-27-17/h6,8,10-11,13H,4-5,7,9H2,1-3H3,(H,27,29)(H,28,30,31)
• InChIKey: JRKGYKMHTAHNLA-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.92
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate (CID 67285135) is tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)CC1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.

What is the InChIKey of tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate?

The InChIKey is JRKGYKMHTAHNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O2/c1-21(2,3)34-20(33)32-5-4-22(25,26)7-13(32)9-28-19-16(24)11-30-18(31-19)15-10-29-17-14(15)6-12(23)8-27-17/h6,8,10-11,13H,4-5,7,9H2,1-3H3,(H,27,29)(H,28,30,31).

What are the key properties of tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate?

tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 496.92 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 67285135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).