1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C26H24ClF3N6O — CID 156512481

About 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 156512481) has the molecular formula C26H24ClF3N6O and a molecular weight of 528.97 g/mol. Its IUPAC name is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 156512481
• Molecular Formula: C26H24ClF3N6O
• Molecular Weight: 528.97 g/mol
• Exact Mass: 528.17
• IUPAC Name: 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(-c3ccncc3C(F)(F)F)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
• InChI: InChI=1S/C26H24ClF3N6O/c1-4-21(37)35-9-6-16(7-10-35)36-15(3)22(23-18-12-32-33-20(18)11-14(2)24(23)27)25(34-36)17-5-8-31-13-19(17)26(28,29)30/h4-5,8,11-13,16H,1,6-7,9-10H2,2-3H3,(H,32,33)
• InChIKey: LZEDMPITYXLSMP-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.97
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 156512481) is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3ccncc3C(F)(F)F)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1.

What is the InChIKey of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is LZEDMPITYXLSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N6O/c1-4-21(37)35-9-6-16(7-10-35)36-15(3)22(23-18-12-32-33-20(18)11-14(2)24(23)27)25(34-36)17-5-8-31-13-19(17)26(28,29)30/h4-5,8,11-13,16H,1,6-7,9-10H2,2-3H3,(H,32,33).

What are the key properties of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 528.97 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156512481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).