N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide

C33H29FN6O — CID 126560787

About N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide

N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide (PubChem CID 126560787) has the molecular formula C33H29FN6O and a molecular weight of 544.63 g/mol. Its IUPAC name is N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 126560787
• Molecular Formula: C33H29FN6O
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.24
• IUPAC Name: N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
• SMILES: CN1CCC(C(=O)Nc2cncc(-c3cnc4[nH]cc(-c5cc6c(-c7ccccc7F)cccc6[nH]5)c4c3)c2)CC1
• InChI: InChI=1S/C33H29FN6O/c1-40-11-9-20(10-12-40)33(41)38-23-13-21(16-35-18-23)22-14-27-28(19-37-32(27)36-17-22)31-15-26-24(6-4-8-30(26)39-31)25-5-2-3-7-29(25)34/h2-8,13-20,39H,9-12H2,1H3,(H,36,37)(H,38,41)
• InChIKey: YJUBWXGVDKRPSR-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 89.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide (CID 126560787) is N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)Nc2cncc(-c3cnc4[nH]cc(-c5cc6c(-c7ccccc7F)cccc6[nH]5)c4c3)c2)CC1.

What is the InChIKey of N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?

The InChIKey is YJUBWXGVDKRPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O/c1-40-11-9-20(10-12-40)33(41)38-23-13-21(16-35-18-23)22-14-27-28(19-37-32(27)36-17-22)31-15-26-24(6-4-8-30(26)39-31)25-5-2-3-7-29(25)34/h2-8,13-20,39H,9-12H2,1H3,(H,36,37)(H,38,41).

What are the key properties of N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?

N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 544.63 g/mol, XLogP of 6.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 126560787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).