N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide

C42H43F2N9O6S — CID 142391089

About N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide (PubChem CID 142391089) has the molecular formula C42H43F2N9O6S and a molecular weight of 839.93 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide
• PubChem CID: 142391089
• Molecular Formula: C42H43F2N9O6S
• Molecular Weight: 839.93 g/mol
• Exact Mass: 839.30
• IUPAC Name: N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide
• SMILES: C=C1CCC(N2C(=O)c3cccc(OCCN4CCC(N(C)c5ccc6c(n5)c(-c5cncnc5)cn6-c5c(F)ccc(NS(=O)(=O)CCC)c5F)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C42H43F2N9O6S/c1-4-20-60(57,58)49-31-10-9-30(43)39(37(31)44)52-23-29(26-21-45-24-46-22-26)38-32(52)12-13-35(48-38)50(3)27-14-16-51(17-15-27)18-19-59-34-7-5-6-28-36(34)42(56)53(41(28)55)33-11-8-25(2)47-40(33)54/h5-7,9-10,12-13,21-24,27,33,49H,2,4,8,11,14-20H2,1,3H3,(H,47,54)
• InChIKey: QZLCGBSVBBFNFP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.93
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide (CID 142391089) is N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide is C=C1CCC(N2C(=O)c3cccc(OCCN4CCC(N(C)c5ccc6c(n5)c(-c5cncnc5)cn6-c5c(F)ccc(NS(=O)(=O)CCC)c5F)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide?

The InChIKey is QZLCGBSVBBFNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F2N9O6S/c1-4-20-60(57,58)49-31-10-9-30(43)39(37(31)44)52-23-29(26-21-45-24-46-22-26)38-32(52)12-13-35(48-38)50(3)27-14-16-51(17-15-27)18-19-59-34-7-5-6-28-36(34)42(56)53(41(28)55)33-11-8-25(2)47-40(33)54/h5-7,9-10,12-13,21-24,27,33,49H,2,4,8,11,14-20H2,1,3H3,(H,47,54).

What are the key properties of N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide?

N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide has a molecular weight of 839.93 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-[methyl-[1-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 142391089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).