(3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione

C28H21Cl2F2N5O4 — CID 139298744

About (3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione

(3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione (PubChem CID 139298744) has the molecular formula C28H21Cl2F2N5O4 and a molecular weight of 600.41 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione.

Molecular Properties

• Compound Name: (3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
• PubChem CID: 139298744
• Molecular Formula: C28H21Cl2F2N5O4
• Molecular Weight: 600.41 g/mol
• Exact Mass: 599.09
• IUPAC Name: (3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
• SMILES: COc1ncc(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)c(F)cc2F)C3=O)c(OC)n1
• InChI: InChI=1S/C28H21Cl2F2N5O4/c1-12(2)23-22-14(11-36(23)21-10-33-27(41-4)35-24(21)40-3)25(38)37(20-8-16(30)17(31)9-18(20)32)28(22)15-6-5-13(29)7-19(15)34-26(28)39/h5-12H,1-4H3,(H,34,39)/t28-/m0/s1
• InChIKey: FEEFTWRYZPBKGX-NDEPHWFRSA-N
• XLogP: 5.85
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.41
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

The IUPAC name of (3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione (CID 139298744) is (3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione.

What is the SMILES notation for (3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

The canonical SMILES for (3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione is COc1ncc(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)c(F)cc2F)C3=O)c(OC)n1.

What is the InChIKey of (3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

The InChIKey is FEEFTWRYZPBKGX-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H21Cl2F2N5O4/c1-12(2)23-22-14(11-36(23)21-10-33-27(41-4)35-24(21)40-3)25(38)37(20-8-16(30)17(31)9-18(20)32)28(22)15-6-5-13(29)7-19(15)34-26(28)39/h5-12H,1-4H3,(H,34,39)/t28-/m0/s1.

What are the key properties of (3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

(3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione has a molecular weight of 600.41 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-chloro-5'-(5-chloro-2,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione is sourced from PubChem (CID 139298744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).