(3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C47H45F2N11O8S — CID 174233325

About (3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 174233325) has the molecular formula C47H45F2N11O8S and a molecular weight of 962.01 g/mol. Its IUPAC name is (3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 174233325
• Molecular Formula: C47H45F2N11O8S
• Molecular Weight: 962.01 g/mol
• Exact Mass: 961.31
• IUPAC Name: (3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: N#Cc1c(NS(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)c(=O)c2c1
• InChI: InChI=1S/C47H45F2N11O8S/c48-29-13-16-58(26-29)69(66,67)54-39-7-5-37(49)43(36(39)23-50)68-32-3-6-38-35(22-32)45(63)59(27-52-38)31-2-9-41(51-24-31)57-14-11-28(12-15-57)25-55-17-19-56(20-18-55)30-1-4-33-34(21-30)47(65)60(46(33)64)40-8-10-42(61)53-44(40)62/h1-7,9,21-22,24,27-29,40,54H,8,10-20,25-26H2,(H,53,61,62)/t29-,40?/m1/s1
• InChIKey: MCJHVGAGGXXRDO-OMHXHVLMSA-N
• XLogP: 3.72
• TPSA: 223.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.01
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 174233325) is (3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is N#Cc1c(NS(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)c(=O)c2c1.

What is the InChIKey of (3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is MCJHVGAGGXXRDO-OMHXHVLMSA-N. The full InChI is InChI=1S/C47H45F2N11O8S/c48-29-13-16-58(26-29)69(66,67)54-39-7-5-37(49)43(36(39)23-50)68-32-3-6-38-35(22-32)45(63)59(27-52-38)31-2-9-41(51-24-31)57-14-11-28(12-15-57)25-55-17-19-56(20-18-55)30-1-4-33-34(21-30)47(65)60(46(33)64)40-8-10-42(61)53-44(40)62/h1-7,9,21-22,24,27-29,40,54H,8,10-20,25-26H2,(H,53,61,62)/t29-,40?/m1/s1.

What are the key properties of (3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 962.01 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-cyano-3-[3-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 174233325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).