N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide

C52H38F2N14O2S — CID 137034178

About N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide

N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 137034178) has the molecular formula C52H38F2N14O2S and a molecular weight of 961.03 g/mol. Its IUPAC name is N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
• PubChem CID: 137034178
• Molecular Formula: C52H38F2N14O2S
• Molecular Weight: 961.03 g/mol
• Exact Mass: 960.30
• IUPAC Name: N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
• SMILES: CCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cocc6-c6nc(-c7cncc(CN8CCC(F)(F)C8)c7)cc7c(-c8cc9c(-c%10ccsc%10)nccc9[nH]8)n[nH]c67)nccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C52H38F2N14O2S/c1-2-45(69)60-31-12-30(19-56-20-31)40-13-34-44(21-59-40)64-65-48(34)42-15-33-39(62-42)4-8-58-47(33)36-23-70-24-37(36)50-51-35(16-41(63-50)29-11-27(17-55-18-29)22-68-9-6-52(53,54)26-68)49(66-67-51)43-14-32-38(61-43)3-7-57-46(32)28-5-10-71-25-28/h3-5,7-8,10-21,23-25,61-62H,2,6,9,22,26H2,1H3,(H,60,69)(H,64,65)(H,66,67)
• InChIKey: BJJVXNIBDJGHQL-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 211.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.03
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?

The IUPAC name of N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide (CID 137034178) is N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide.

What is the SMILES notation for N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?

The canonical SMILES for N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide is CCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cocc6-c6nc(-c7cncc(CN8CCC(F)(F)C8)c7)cc7c(-c8cc9c(-c%10ccsc%10)nccc9[nH]8)n[nH]c67)nccc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?

The InChIKey is BJJVXNIBDJGHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38F2N14O2S/c1-2-45(69)60-31-12-30(19-56-20-31)40-13-34-44(21-59-40)64-65-48(34)42-15-33-39(62-42)4-8-58-47(33)36-23-70-24-37(36)50-51-35(16-41(63-50)29-11-27(17-55-18-29)22-68-9-6-52(53,54)26-68)49(66-67-51)43-14-32-38(61-43)3-7-57-46(32)28-5-10-71-25-28/h3-5,7-8,10-21,23-25,61-62H,2,6,9,22,26H2,1H3,(H,60,69)(H,64,65)(H,66,67).

What are the key properties of N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?

N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide has a molecular weight of 961.03 g/mol, XLogP of 11.28, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[4-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-7-yl]furan-3-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 137034178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).