[(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone

C25H22ClF3N6O — CID 153410969

About [(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone

[(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone (PubChem CID 153410969) has the molecular formula C25H22ClF3N6O and a molecular weight of 514.94 g/mol. Its IUPAC name is [(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone
• PubChem CID: 153410969
• Molecular Formula: C25H22ClF3N6O
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.15
• IUPAC Name: [(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone
• SMILES: O=C(c1cc(F)ccc1F)N1CCC[C@H](CCNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C25H22ClF3N6O/c26-15-8-17-19(11-32-22(17)31-10-15)23-33-12-21(29)24(34-23)30-6-5-14-2-1-7-35(13-14)25(36)18-9-16(27)3-4-20(18)28/h3-4,8-12,14H,1-2,5-7,13H2,(H,31,32)(H,30,33,34)/t14-/m1/s1
• InChIKey: BLCZOEURIRQHBI-CQSZACIVSA-N
• XLogP: 5.45
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone?

The IUPAC name of [(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone (CID 153410969) is [(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone.

What is the SMILES notation for [(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone?

The canonical SMILES for [(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone is O=C(c1cc(F)ccc1F)N1CCC[C@H](CCNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of [(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone?

The InChIKey is BLCZOEURIRQHBI-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22ClF3N6O/c26-15-8-17-19(11-32-22(17)31-10-15)23-33-12-21(29)24(34-23)30-6-5-14-2-1-7-35(13-14)25(36)18-9-16(27)3-4-20(18)28/h3-4,8-12,14H,1-2,5-7,13H2,(H,31,32)(H,30,33,34)/t14-/m1/s1.

What are the key properties of [(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone?

[(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone has a molecular weight of 514.94 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone is sourced from PubChem (CID 153410969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).