2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid

C25H27ClF2N8O3 — CID 175197211

About 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid

2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid (PubChem CID 175197211) has the molecular formula C25H27ClF2N8O3 and a molecular weight of 560.99 g/mol. Its IUPAC name is 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid
• PubChem CID: 175197211
• Molecular Formula: C25H27ClF2N8O3
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.19
• IUPAC Name: 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid
• SMILES: O=C(O)CNC1CCN(CCn2cc(Nc3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C25H27ClF2N8O3/c26-16-2-3-21(39-25(27)28)18(12-16)23-20(32-19-13-31-36-7-1-6-29-24(19)36)15-35(33-23)11-10-34-8-4-17(5-9-34)30-14-22(37)38/h1-3,6-7,12-13,15,17,25,30,32H,4-5,8-11,14H2,(H,37,38)
• InChIKey: BZNRFVVHEWQWNE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 121.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid?

The IUPAC name of 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid (CID 175197211) is 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid?

The canonical SMILES for 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid is O=C(O)CNC1CCN(CCn2cc(Nc3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

What is the InChIKey of 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid?

The InChIKey is BZNRFVVHEWQWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N8O3/c26-16-2-3-21(39-25(27)28)18(12-16)23-20(32-19-13-31-36-7-1-6-29-24(19)36)15-35(33-23)11-10-34-8-4-17(5-9-34)30-14-22(37)38/h1-3,6-7,12-13,15,17,25,30,32H,4-5,8-11,14H2,(H,37,38).

What are the key properties of 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid?

2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid has a molecular weight of 560.99 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 175197211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).