7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione

C33H26Cl2F3N5O4 — CID 172537593

About 7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione

7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione (PubChem CID 172537593) has the molecular formula C33H26Cl2F3N5O4 and a molecular weight of 684.50 g/mol. Its IUPAC name is 7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
• PubChem CID: 172537593
• Molecular Formula: C33H26Cl2F3N5O4
• Molecular Weight: 684.50 g/mol
• Exact Mass: 683.13
• IUPAC Name: 7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
• SMILES: COc1cc(-c2cc(CC(=O)N3CC[C@H](N)C3)ccc2Cl)cc2c1c(=O)n(-c1cncc(Cl)c1)c(=O)n2Cc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C33H26Cl2F3N5O4/c1-47-28-11-19(23-6-17(2-3-24(23)35)9-29(44)41-5-4-21(39)16-41)10-27-30(28)32(45)43(22-12-20(34)13-40-14-22)33(46)42(27)15-18-7-25(36)31(38)26(37)8-18/h2-3,6-8,10-14,21H,4-5,9,15-16,39H2,1H3/t21-/m0/s1
• InChIKey: AQGZHYKWQFOVPK-NRFANRHFSA-N
• XLogP: 5.10
• TPSA: 112.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The IUPAC name of 7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione (CID 172537593) is 7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione.

What is the SMILES notation for 7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The canonical SMILES for 7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione is COc1cc(-c2cc(CC(=O)N3CC[C@H](N)C3)ccc2Cl)cc2c1c(=O)n(-c1cncc(Cl)c1)c(=O)n2Cc1cc(F)c(F)c(F)c1.

What is the InChIKey of 7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The InChIKey is AQGZHYKWQFOVPK-NRFANRHFSA-N. The full InChI is InChI=1S/C33H26Cl2F3N5O4/c1-47-28-11-19(23-6-17(2-3-24(23)35)9-29(44)41-5-4-21(39)16-41)10-27-30(28)32(45)43(22-12-20(34)13-40-14-22)33(46)42(27)15-18-7-25(36)31(38)26(37)8-18/h2-3,6-8,10-14,21H,4-5,9,15-16,39H2,1H3/t21-/m0/s1.

What are the key properties of 7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione has a molecular weight of 684.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 172537593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).