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

C28H22ClF2N5O4 — CID 139298734

About (3S)-6-chloro-5'-(3,4-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'-(3,4-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 139298734) has the molecular formula C28H22ClF2N5O4 and a molecular weight of 565.96 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(3,4-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'-(3,4-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: 139298734
• Molecular Formula: C28H22ClF2N5O4
• Molecular Weight: 565.96 g/mol
• Exact Mass: 565.13
• IUPAC Name: (3S)-6-chloro-5'-(3,4-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(c2ccc(F)c(F)c2)C3=O)c(OC)n1
• InChI: InChI=1S/C28H22ClF2N5O4/c1-13(2)23-22-16(12-35(23)21-11-32-27(40-4)34-24(21)39-3)25(37)36(15-6-8-18(30)19(31)10-15)28(22)17-7-5-14(29)9-20(17)33-26(28)38/h5-13H,1-4H3,(H,33,38)/t28-/m0/s1
• InChIKey: WDLFXRNLWVHTRX-NDEPHWFRSA-N
• XLogP: 5.20
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.96
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-5'-(3,4-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'-(3,4-difluorophenyl)-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione (CID 139298734) is (3S)-6-chloro-5'-(3,4-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'-(3,4-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'-(3,4-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(c2ccc(F)c(F)c2)C3=O)c(OC)n1.

What is the InChIKey of (3S)-6-chloro-5'-(3,4-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 WDLFXRNLWVHTRX-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H22ClF2N5O4/c1-13(2)23-22-16(12-35(23)21-11-32-27(40-4)34-24(21)39-3)25(37)36(15-6-8-18(30)19(31)10-15)28(22)17-7-5-14(29)9-20(17)33-26(28)38/h5-13H,1-4H3,(H,33,38)/t28-/m0/s1.

What are the key properties of (3S)-6-chloro-5'-(3,4-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'-(3,4-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 565.96 g/mol, XLogP of 5.20, 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'-(3,4-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 139298734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).