(3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

C49H52F3N9O5S — CID 163466848

About (3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 163466848) has the molecular formula C49H52F3N9O5S and a molecular weight of 936.07 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 163466848
• Molecular Formula: C49H52F3N9O5S
• Molecular Weight: 936.07 g/mol
• Exact Mass: 935.38
• IUPAC Name: (3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: C=C1CCC(N2Cc3cc(N4CCC(CCN5CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C49H52F3N9O5S/c1-30-2-11-43(48(63)55-30)61-28-34-24-37(7-8-38(34)49(61)64)58-17-13-31(14-18-58)12-16-57-20-22-59(23-21-57)36-5-3-32(4-6-36)33-25-39-40(27-54-47(39)53-26-33)46(62)44-41(51)9-10-42(45(44)52)56-67(65,66)60-19-15-35(50)29-60/h3-10,24-27,31,35,43,56H,1-2,11-23,28-29H2,(H,53,54)(H,55,63)/t35-,43?/m1/s1
• InChIKey: ZULRWIVTSPJRMH-VIFFVDDJSA-N
• XLogP: 6.62
• TPSA: 154.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.07
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 163466848) is (3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is C=C1CCC(N2Cc3cc(N4CCC(CCN5CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is ZULRWIVTSPJRMH-VIFFVDDJSA-N. The full InChI is InChI=1S/C49H52F3N9O5S/c1-30-2-11-43(48(63)55-30)61-28-34-24-37(7-8-38(34)49(61)64)58-17-13-31(14-18-58)12-16-57-20-22-59(23-21-57)36-5-3-32(4-6-36)33-25-39-40(27-54-47(39)53-26-33)46(62)44-41(51)9-10-42(45(44)52)56-67(65,66)60-19-15-35(50)29-60/h3-10,24-27,31,35,43,56H,1-2,11-23,28-29H2,(H,53,54)(H,55,63)/t35-,43?/m1/s1.

What are the key properties of (3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 936.07 g/mol, XLogP of 6.62, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2,4-difluoro-3-[5-[4-[4-[2-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 163466848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).