N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide

C31H20FN7O2 — CID 137488901

About N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 137488901) has the molecular formula C31H20FN7O2 and a molecular weight of 541.55 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 137488901
• Molecular Formula: C31H20FN7O2
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)ccnc5[nH]4)c3n2)c1)c1ccccc1
• InChI: InChI=1S/C31H20FN7O2/c32-20-10-18(12-22(40)13-20)23-8-9-34-30-24(23)14-27(37-30)29-28-26(38-39-29)7-6-25(36-28)19-11-21(16-33-15-19)35-31(41)17-4-2-1-3-5-17/h1-16,40H,(H,34,37)(H,35,41)(H,38,39)
• InChIKey: RDIRYVQUHZMAON-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide (CID 137488901) is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?

The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)ccnc5[nH]4)c3n2)c1)c1ccccc1.

What is the InChIKey of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?

The InChIKey is RDIRYVQUHZMAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20FN7O2/c32-20-10-18(12-22(40)13-20)23-8-9-34-30-24(23)14-27(37-30)29-28-26(38-39-29)7-6-25(36-28)19-11-21(16-33-15-19)35-31(41)17-4-2-1-3-5-17/h1-16,40H,(H,34,37)(H,35,41)(H,38,39).

What are the key properties of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 541.55 g/mol, XLogP of 6.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137488901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).