acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane

C28H38ClF2N5O3 — CID 142297811

About acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane

acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane (PubChem CID 142297811) has the molecular formula C28H38ClF2N5O3 and a molecular weight of 566.09 g/mol. Its IUPAC name is acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane.

Molecular Properties

• Compound Name: acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane
• PubChem CID: 142297811
• Molecular Formula: C28H38ClF2N5O3
• Molecular Weight: 566.09 g/mol
• Exact Mass: 565.26
• IUPAC Name: acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane
• SMILES: CC.CC(=O)O.CCCN(c1cc(-c2cc(F)c(Cl)c(F)c2)nc2cc(C(=O)N3CCCCC3)nn12)C(C)C
• InChI: InChI=1S/C24H28ClF2N5O.C2H4O2.C2H6/c1-4-8-31(15(2)3)22-14-19(16-11-17(26)23(25)18(27)12-16)28-21-13-20(29-32(21)22)24(33)30-9-6-5-7-10-30;1-2(3)4;1-2/h11-15H,4-10H2,1-3H3;1H3,(H,3,4);1-2H3
• InChIKey: BQFIGVKYSKURTI-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.09
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane?

The IUPAC name of acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane (CID 142297811) is acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane.

What is the SMILES notation for acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane?

The canonical SMILES for acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane is CC.CC(=O)O.CCCN(c1cc(-c2cc(F)c(Cl)c(F)c2)nc2cc(C(=O)N3CCCCC3)nn12)C(C)C.

What is the InChIKey of acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane?

The InChIKey is BQFIGVKYSKURTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N5O.C2H4O2.C2H6/c1-4-8-31(15(2)3)22-14-19(16-11-17(26)23(25)18(27)12-16)28-21-13-20(29-32(21)22)24(33)30-9-6-5-7-10-30;1-2(3)4;1-2/h11-15H,4-10H2,1-3H3;1H3,(H,3,4);1-2H3.

What are the key properties of acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane?

acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane has a molecular weight of 566.09 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane is sourced from PubChem (CID 142297811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).