(3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C53H56F2N10O7S — CID 174224573

About (3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 174224573) has the molecular formula C53H56F2N10O7S and a molecular weight of 1015.16 g/mol. Its IUPAC name is (3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 174224573
• Molecular Formula: C53H56F2N10O7S
• Molecular Weight: 1015.16 g/mol
• Exact Mass: 1014.40
• IUPAC Name: (3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-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(N4CCC5(CCN(CC6CCN(c7ccc8c(c7)CN([C@H]7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cc3)c(=O)c2c1
• InChI: InChI=1S/C53H56F2N10O7S/c54-36-15-22-63(32-36)73(70,71)59-46-10-8-44(55)49(43(46)29-56)72-40-6-9-45-42(28-40)52(69)65(33-57-45)38-3-1-37(2-4-38)62-25-18-53(19-26-62)16-23-60(24-17-53)30-34-13-20-61(21-14-34)39-5-7-41-35(27-39)31-64(51(41)68)47-11-12-48(66)58-50(47)67/h1-10,27-28,33-34,36,47,59H,11-26,30-32H2,(H,58,66,67)/t36-,47+/m1/s1
• InChIKey: DAVORWWUDFRHQQ-OUCNJGTRSA-N
• XLogP: 6.25
• TPSA: 193.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.16
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 174224573) is (3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-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(N4CCC5(CCN(CC6CCN(c7ccc8c(c7)CN([C@H]7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cc3)c(=O)c2c1.

What is the InChIKey of (3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is DAVORWWUDFRHQQ-OUCNJGTRSA-N. The full InChI is InChI=1S/C53H56F2N10O7S/c54-36-15-22-63(32-36)73(70,71)59-46-10-8-44(55)49(43(46)29-56)72-40-6-9-45-42(28-40)52(69)65(33-57-45)38-3-1-37(2-4-38)62-25-18-53(19-26-62)16-23-60(24-17-53)30-34-13-20-61(21-14-34)39-5-7-41-35(27-39)31-64(51(41)68)47-11-12-48(66)58-50(47)67/h1-10,27-28,33-34,36,47,59H,11-26,30-32H2,(H,58,66,67)/t36-,47+/m1/s1.

What are the key properties of (3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 1015.16 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-cyano-3-[3-[4-[9-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 174224573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).