(3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

C29H23Cl2F3N6O4 — CID 156656602

About (3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

(3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (PubChem CID 156656602) has the molecular formula C29H23Cl2F3N6O4 and a molecular weight of 647.44 g/mol. Its IUPAC name is (3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

Molecular Properties

• Compound Name: (3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• PubChem CID: 156656602
• Molecular Formula: C29H23Cl2F3N6O4
• Molecular Weight: 647.44 g/mol
• Exact Mass: 646.11
• IUPAC Name: (3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• SMILES: COc1nc(OCC(F)(F)F)ncc1-c1nc2c(n1C(C)C)[C@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1C)C2=O
• InChI: InChI=1S/C29H23Cl2F3N6O4/c1-13(2)39-22-21(37-23(39)17-11-35-27(38-24(17)43-4)44-12-28(32,33)34)25(41)40(20-10-16(31)6-5-14(20)3)29(22)18-8-7-15(30)9-19(18)36-26(29)42/h5-11,13H,12H2,1-4H3,(H,36,42)/t29-/m1/s1
• InChIKey: UFRBEEXPYJPZMU-GDLZYMKVSA-N
• XLogP: 6.34
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.44
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The IUPAC name of (3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (CID 156656602) is (3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

What is the SMILES notation for (3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The canonical SMILES for (3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is COc1nc(OCC(F)(F)F)ncc1-c1nc2c(n1C(C)C)[C@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1C)C2=O.

What is the InChIKey of (3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The InChIKey is UFRBEEXPYJPZMU-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H23Cl2F3N6O4/c1-13(2)39-22-21(37-23(39)17-11-35-27(38-24(17)43-4)44-12-28(32,33)34)25(41)40(20-10-16(31)6-5-14(20)3)29(22)18-8-7-15(30)9-19(18)36-26(29)42/h5-11,13H,12H2,1-4H3,(H,36,42)/t29-/m1/s1.

What are the key properties of (3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

(3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione has a molecular weight of 647.44 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[4-methoxy-2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is sourced from PubChem (CID 156656602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).