N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C30H26N6OS — CID 137111975

About N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137111975) has the molecular formula C30H26N6OS and a molecular weight of 518.65 g/mol. Its IUPAC name is N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 137111975
• Molecular Formula: C30H26N6OS
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.19
• IUPAC Name: N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccs6)ccnc5[nH]4)c3c2)c1)C1CCCCC1
• InChI: InChI=1S/C30H26N6OS/c37-30(18-5-2-1-3-6-18)33-21-13-20(16-31-17-21)19-8-9-25-24(14-19)28(36-35-25)26-15-23-22(27-7-4-12-38-27)10-11-32-29(23)34-26/h4,7-18H,1-3,5-6H2,(H,32,34)(H,33,37)(H,35,36)
• InChIKey: JLOVNZNRONJEIV-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137111975) is N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccs6)ccnc5[nH]4)c3c2)c1)C1CCCCC1.

What is the InChIKey of N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The InChIKey is JLOVNZNRONJEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6OS/c37-30(18-5-2-1-3-6-18)33-21-13-20(16-31-17-21)19-8-9-25-24(14-19)28(36-35-25)26-15-23-22(27-7-4-12-38-27)10-11-32-29(23)34-26/h4,7-18H,1-3,5-6H2,(H,32,34)(H,33,37)(H,35,36).

What are the key properties of N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 518.65 g/mol, XLogP of 7.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137111975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).