3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C47H48F2N10O3 — CID 146304382

About 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304382) has the molecular formula C47H48F2N10O3 and a molecular weight of 838.96 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 146304382
• Molecular Formula: C47H48F2N10O3
• Molecular Weight: 838.96 g/mol
• Exact Mass: 838.39
• IUPAC Name: 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1cc(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)cc(OCN2CCC(n3cc(-c4cnc5[nH]cc(Cc6c(F)ccc(OC)c6F)c5c4)cn3)CC2)c1
• InChI: InChI=1S/C47H48F2N10O3/c1-60-38-14-29(13-32-22-53-46-40(32)16-30(20-51-46)34-24-55-58(26-34)36-5-9-50-10-6-36)15-39(19-38)62-28-57-11-7-37(8-12-57)59-27-35(25-56-59)31-17-41-33(23-54-47(41)52-21-31)18-42-43(48)3-4-44(61-2)45(42)49/h3-4,14-17,19-27,36-37,50H,5-13,18,28H2,1-2H3,(H,51,53)(H,52,54)
• InChIKey: NFVCJOCQJVZXPW-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 135.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.96
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 146304382) is 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)cc(OCN2CCC(n3cc(-c4cnc5[nH]cc(Cc6c(F)ccc(OC)c6F)c5c4)cn3)CC2)c1.

What is the InChIKey of 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is NFVCJOCQJVZXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F2N10O3/c1-60-38-14-29(13-32-22-53-46-40(32)16-30(20-51-46)34-24-55-58(26-34)36-5-9-50-10-6-36)15-39(19-38)62-28-57-11-7-37(8-12-57)59-27-35(25-56-59)31-17-41-33(23-54-47(41)52-21-31)18-42-43(48)3-4-44(61-2)45(42)49/h3-4,14-17,19-27,36-37,50H,5-13,18,28H2,1-2H3,(H,51,53)(H,52,54).

What are the key properties of 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 838.96 g/mol, XLogP of 8.24, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[[3-methoxy-5-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]methyl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).