N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide

C45H44F4N12O7S — CID 171734859

About N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide

N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide (PubChem CID 171734859) has the molecular formula C45H44F4N12O7S and a molecular weight of 972.98 g/mol. Its IUPAC name is N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide
• PubChem CID: 171734859
• Molecular Formula: C45H44F4N12O7S
• Molecular Weight: 972.98 g/mol
• Exact Mass: 972.31
• IUPAC Name: N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide
• SMILES: N#Cc1c(NS(=O)(=O)N2CC(F)C(F)C2)ccc(F)c1Oc1ccc2ncn(-c3cnc(N4CCN(C(=O)CN5CCC(c6ccc(N[C@H]7CCC(=O)NC7=O)cc6F)CC5)CC4)nc3)c(=O)c2c1
• InChI: InChI=1S/C45H44F4N12O7S/c46-33-4-6-38(56-69(66,67)60-22-35(48)36(49)23-60)32(19-50)42(33)68-29-2-5-37-31(18-29)44(65)61(25-53-37)28-20-51-45(52-21-28)59-15-13-58(14-16-59)41(63)24-57-11-9-26(10-12-57)30-3-1-27(17-34(30)47)54-39-7-8-40(62)55-43(39)64/h1-6,17-18,20-21,25-26,35-36,39,54,56H,7-16,22-24H2,(H,55,62,64)/t35?,36?,39-/m0/s1
• InChIKey: LJIOMIVKNZUDFX-HBROXTBLSA-N
• XLogP: 3.51
• TPSA: 228.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.98
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
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 N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide?

The IUPAC name of N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide (CID 171734859) is N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide?

The canonical SMILES for N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide is N#Cc1c(NS(=O)(=O)N2CC(F)C(F)C2)ccc(F)c1Oc1ccc2ncn(-c3cnc(N4CCN(C(=O)CN5CCC(c6ccc(N[C@H]7CCC(=O)NC7=O)cc6F)CC5)CC4)nc3)c(=O)c2c1.

What is the InChIKey of N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide?

The InChIKey is LJIOMIVKNZUDFX-HBROXTBLSA-N. The full InChI is InChI=1S/C45H44F4N12O7S/c46-33-4-6-38(56-69(66,67)60-22-35(48)36(49)23-60)32(19-50)42(33)68-29-2-5-37-31(18-29)44(65)61(25-53-37)28-20-51-45(52-21-28)59-15-13-58(14-16-59)41(63)24-57-11-9-26(10-12-57)30-3-1-27(17-34(30)47)54-39-7-8-40(62)55-43(39)64/h1-6,17-18,20-21,25-26,35-36,39,54,56H,7-16,22-24H2,(H,55,62,64)/t35?,36?,39-/m0/s1.

What are the key properties of N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide?

N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide has a molecular weight of 972.98 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3,4-difluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 171734859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).