2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone

C29H33ClF2N8O4 — CID 147237273

About 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone

2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 147237273) has the molecular formula C29H33ClF2N8O4 and a molecular weight of 631.08 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• PubChem CID: 147237273
• Molecular Formula: C29H33ClF2N8O4
• Molecular Weight: 631.08 g/mol
• Exact Mass: 630.23
• IUPAC Name: 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• SMILES: O=C(Cn1cc(NC(O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)N1CCC(CN2CCOCC2)CC1
• InChI: InChI=1S/C29H33ClF2N8O4/c30-20-2-3-24(44-29(31)32)21(14-20)26-23(35-28(42)22-15-34-40-7-1-6-33-27(22)40)17-39(36-26)18-25(41)38-8-4-19(5-9-38)16-37-10-12-43-13-11-37/h1-3,6-7,14-15,17,19,28-29,35,42H,4-5,8-13,16,18H2
• InChIKey: CKBJGVRTFPTEDX-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 122.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.08
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone?

The IUPAC name of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone (CID 147237273) is 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone?

The canonical SMILES for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone is O=C(Cn1cc(NC(O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)N1CCC(CN2CCOCC2)CC1.

What is the InChIKey of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone?

The InChIKey is CKBJGVRTFPTEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N8O4/c30-20-2-3-24(44-29(31)32)21(14-20)26-23(35-28(42)22-15-34-40-7-1-6-33-27(22)40)17-39(36-26)18-25(41)38-8-4-19(5-9-38)16-37-10-12-43-13-11-37/h1-3,6-7,14-15,17,19,28-29,35,42H,4-5,8-13,16,18H2.

What are the key properties of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone?

2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 631.08 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 147237273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).