6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one

C30H21F5N6O2 — CID 159669626

About 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one

6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one (PubChem CID 159669626) has the molecular formula C30H21F5N6O2 and a molecular weight of 592.53 g/mol. Its IUPAC name is 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one.

Molecular Properties

• Compound Name: 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one
• PubChem CID: 159669626
• Molecular Formula: C30H21F5N6O2
• Molecular Weight: 592.53 g/mol
• Exact Mass: 592.16
• IUPAC Name: 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one
• SMILES: [C-]#[N+]c1c(F)ccc2c1N(C1CCN(C(=O)c3cc(-c4cccnc4)n(-c4ccc(C(F)(F)F)c(F)c4)n3)CC1)C(=O)C2
• InChI: InChI=1S/C30H21F5N6O2/c1-36-27-22(31)7-4-17-13-26(42)40(28(17)27)19-8-11-39(12-9-19)29(43)24-15-25(18-3-2-10-37-16-18)41(38-24)20-5-6-21(23(32)14-20)30(33,34)35/h2-7,10,14-16,19H,8-9,11-13H2
• InChIKey: MTVIWFWIBGQLSM-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 75.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one?

The IUPAC name of 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one (CID 159669626) is 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one.

What is the SMILES notation for 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one?

The canonical SMILES for 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one is [C-]#[N+]c1c(F)ccc2c1N(C1CCN(C(=O)c3cc(-c4cccnc4)n(-c4ccc(C(F)(F)F)c(F)c4)n3)CC1)C(=O)C2.

What is the InChIKey of 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one?

The InChIKey is MTVIWFWIBGQLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F5N6O2/c1-36-27-22(31)7-4-17-13-26(42)40(28(17)27)19-8-11-39(12-9-19)29(43)24-15-25(18-3-2-10-37-16-18)41(38-24)20-5-6-21(23(32)14-20)30(33,34)35/h2-7,10,14-16,19H,8-9,11-13H2.

What are the key properties of 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one?

6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one has a molecular weight of 592.53 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one is sourced from PubChem (CID 159669626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).