2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C50H52F3N9O5S — CID 174316287

About 2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 174316287) has the molecular formula C50H52F3N9O5S and a molecular weight of 948.08 g/mol. Its IUPAC name is 2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
• PubChem CID: 174316287
• Molecular Formula: C50H52F3N9O5S
• Molecular Weight: 948.08 g/mol
• Exact Mass: 947.38
• IUPAC Name: 2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
• SMILES: CCCC(C(=O)NC=O)N1Cc2c(ccc(C3CCN(CC4CCN(c5ccc(-n6cnc7ccc(Oc8c(F)ccc(NSN9CCC(F)C9)c8C#N)cc7c6=O)cc5)CC4)CC3)c2F)C1=O
• InChI: InChI=1S/C50H52F3N9O5S/c1-2-3-45(48(64)56-30-63)61-28-41-38(49(61)65)10-9-37(46(41)53)32-16-19-58(20-17-32)26-31-14-21-59(22-15-31)34-4-6-35(7-5-34)62-29-55-43-12-8-36(24-39(43)50(62)66)67-47-40(25-54)44(13-11-42(47)52)57-68-60-23-18-33(51)27-60/h4-13,24,29-33,45,57H,2-3,14-23,26-28H2,1H3,(H,56,63,64)
• InChIKey: PWEJMTKJCMMWED-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 156.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.08
LogP ≤ 5	7.84
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The IUPAC name of 2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 174316287) is 2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

What is the SMILES notation for 2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The canonical SMILES for 2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is CCCC(C(=O)NC=O)N1Cc2c(ccc(C3CCN(CC4CCN(c5ccc(-n6cnc7ccc(Oc8c(F)ccc(NSN9CCC(F)C9)c8C#N)cc7c6=O)cc5)CC4)CC3)c2F)C1=O.

What is the InChIKey of 2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The InChIKey is PWEJMTKJCMMWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52F3N9O5S/c1-2-3-45(48(64)56-30-63)61-28-41-38(49(61)65)10-9-37(46(41)53)32-16-19-58(20-17-32)26-31-14-21-59(22-15-31)34-4-6-35(7-5-34)62-29-55-43-12-8-36(24-39(43)50(62)66)67-47-40(25-54)44(13-11-42(47)52)57-68-60-23-18-33(51)27-60/h4-13,24,29-33,45,57H,2-3,14-23,26-28H2,1H3,(H,56,63,64).

What are the key properties of 2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 948.08 g/mol, XLogP of 7.84, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-[[1-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 174316287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).