2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

C28H26F3N9O2 — CID 67969082

About 2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 67969082) has the molecular formula C28H26F3N9O2 and a molecular weight of 577.57 g/mol. Its IUPAC name is 2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
• PubChem CID: 67969082
• Molecular Formula: C28H26F3N9O2
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.22
• IUPAC Name: 2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
• SMILES: C=C(O)c1cc(C(=O)N2CCN(C3CC(CC#N)(n4cc(-c5ccnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
• InChI: InChI=1S/C28H26F3N9O2/c1-17(41)22-12-23(37-26(36-22)28(29,30)31)25(42)39-10-8-38(9-11-39)19-13-27(14-19,4-5-32)40-16-18(15-35-40)20-2-6-33-24-21(20)3-7-34-24/h2-3,6-7,12,15-16,19,41H,1,4,8-11,13-14H2,(H,33,34)
• InChIKey: RDURBHPBZAELPP-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 139.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

The IUPAC name of 2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (CID 67969082) is 2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

What is the SMILES notation for 2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

The canonical SMILES for 2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is C=C(O)c1cc(C(=O)N2CCN(C3CC(CC#N)(n4cc(-c5ccnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1.

What is the InChIKey of 2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

The InChIKey is RDURBHPBZAELPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9O2/c1-17(41)22-12-23(37-26(36-22)28(29,30)31)25(42)39-10-8-38(9-11-39)19-13-27(14-19,4-5-32)40-16-18(15-35-40)20-2-6-33-24-21(20)3-7-34-24/h2-3,6-7,12,15-16,19,41H,1,4,8-11,13-14H2,(H,33,34).

What are the key properties of 2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 577.57 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 67969082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).