N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

C33H32FN7O — CID 145252430

About N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (PubChem CID 145252430) has the molecular formula C33H32FN7O and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
• PubChem CID: 145252430
• Molecular Formula: C33H32FN7O
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.27
• IUPAC Name: N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
• SMILES: CC12C=NC=C(c3ccc(F)cc3)C1C=C(c1n[nH]c3ccc(-c4cncc(NC(=O)CC5CCNCC5)c4)cc13)N2
• InChI: InChI=1S/C33H32FN7O/c1-33-19-37-18-27(21-2-5-24(34)6-3-21)28(33)15-30(39-33)32-26-14-22(4-7-29(26)40-41-32)23-13-25(17-36-16-23)38-31(42)12-20-8-10-35-11-9-20/h2-7,13-20,28,35,39H,8-12H2,1H3,(H,38,42)(H,40,41)
• InChIKey: CSTKKJOXEYJVCM-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 107.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?

The IUPAC name of N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (CID 145252430) is N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

What is the SMILES notation for N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?

The canonical SMILES for N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is CC12C=NC=C(c3ccc(F)cc3)C1C=C(c1n[nH]c3ccc(-c4cncc(NC(=O)CC5CCNCC5)c4)cc13)N2.

What is the InChIKey of N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?

The InChIKey is CSTKKJOXEYJVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O/c1-33-19-37-18-27(21-2-5-24(34)6-3-21)28(33)15-30(39-33)32-26-14-22(4-7-29(26)40-41-32)23-13-25(17-36-16-23)38-31(42)12-20-8-10-35-11-9-20/h2-7,13-20,28,35,39H,8-12H2,1H3,(H,38,42)(H,40,41).

What are the key properties of N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?

N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide has a molecular weight of 561.67 g/mol, XLogP of 5.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(4-fluorophenyl)-7a-methyl-1,3a-dihydropyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 145252430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).