N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

C33H31FN6OS — CID 145245707

About N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (PubChem CID 145245707) has the molecular formula C33H31FN6OS and a molecular weight of 578.72 g/mol. Its IUPAC name is N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
• PubChem CID: 145245707
• Molecular Formula: C33H31FN6OS
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.23
• IUPAC Name: N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
• SMILES: O=C(CC1CCNCC1)Nc1cncc(C2=C/CC/C=c3/[nH]nc(-c4cc5c(-c6ccc(F)s6)cccc5[nH]4)\c3=C\2)c1
• InChI: InChI=1S/C33H31FN6OS/c34-31-9-8-30(42-31)24-5-3-7-27-25(24)17-29(38-27)33-26-16-21(4-1-2-6-28(26)39-40-33)22-15-23(19-36-18-22)37-32(41)14-20-10-12-35-13-11-20/h3-9,15-20,35,38-39H,1-2,10-14H2,(H,37,41)/b21-4+,26-16+,28-6+
• InChIKey: PDRPOEYCHNFKAC-RYPPNXDTSA-N
• XLogP: 5.59
• TPSA: 98.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?

The IUPAC name of N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (CID 145245707) is N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

What is the SMILES notation for N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?

The canonical SMILES for N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is O=C(CC1CCNCC1)Nc1cncc(C2=C/CC/C=c3/[nH]nc(-c4cc5c(-c6ccc(F)s6)cccc5[nH]4)\c3=C\2)c1.

What is the InChIKey of N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?

The InChIKey is PDRPOEYCHNFKAC-RYPPNXDTSA-N. The full InChI is InChI=1S/C33H31FN6OS/c34-31-9-8-30(42-31)24-5-3-7-27-25(24)17-29(38-27)33-26-16-21(4-1-2-6-28(26)39-40-33)22-15-23(19-36-18-22)37-32(41)14-20-10-12-35-13-11-20/h3-9,15-20,35,38-39H,1-2,10-14H2,(H,37,41)/b21-4+,26-16+,28-6+.

What are the key properties of N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?

N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide has a molecular weight of 578.72 g/mol, XLogP of 5.59, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3aE,5E,9Z)-3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-7,8-dihydro-1H-cycloocta[c]pyrazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 145245707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).