(3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione

C28H22Cl2F2N4O3 — CID 24875890

IUPAC(3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione
SMILESCC(C)Oc1ccc(F)c(F)c1[C@H]1n2c(n[nH]c2=O)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C28H22Cl2F2N4O3/c1-13(2)39-21-9-8-19(31)24(32)23(21)25-28(17-7-6-16(30)11-20(17)33-26(28)37)18(14-4-3-5-15(29)10-14)12-22-34-35-27(38)36(22)25/h3-11,13,18,25H,12H2,1-2H3,(H,33,37)(H,35,38)/t18-,25+,28-/m0/s1
InChIKeyBCHXLWNWBWNSLN-IRTCRQIFSA-N
MW571.41 g/mol
LogP5.76
Rot. Bonds4

About (3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione

(3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione (PubChem CID 24875890) has the molecular formula C28H22Cl2F2N4O3 and a molecular weight of 571.41 g/mol. Its IUPAC name is (3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione.

Molecular Properties

Compound Name(3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione
PubChem CID24875890
Molecular FormulaC28H22Cl2F2N4O3
Molecular Weight571.41 g/mol
Exact Mass570.10
IUPAC Name(3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione
SMILESCC(C)Oc1ccc(F)c(F)c1[C@H]1n2c(n[nH]c2=O)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C28H22Cl2F2N4O3/c1-13(2)39-21-9-8-19(31)24(32)23(21)25-28(17-7-6-16(30)11-20(17)33-26(28)37)18(14-4-3-5-15(29)10-14)12-22-34-35-27(38)36(22)25/h3-11,13,18,25H,12H2,1-2H3,(H,33,37)(H,35,38)/t18-,25+,28-/m0/s1
InChIKeyBCHXLWNWBWNSLN-IRTCRQIFSA-N
XLogP5.76
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.41
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione?
The IUPAC name of (3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione (CID 24875890) is (3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione.
What is the SMILES notation for (3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione?
The canonical SMILES for (3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione is CC(C)Oc1ccc(F)c(F)c1[C@H]1n2c(n[nH]c2=O)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione?
The InChIKey is BCHXLWNWBWNSLN-IRTCRQIFSA-N. The full InChI is InChI=1S/C28H22Cl2F2N4O3/c1-13(2)39-21-9-8-19(31)24(32)23(21)25-28(17-7-6-16(30)11-20(17)33-26(28)37)18(14-4-3-5-15(29)10-14)12-22-34-35-27(38)36(22)25/h3-11,13,18,25H,12H2,1-2H3,(H,33,37)(H,35,38)/t18-,25+,28-/m0/s1.
What are the key properties of (3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione?
(3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione has a molecular weight of 571.41 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5'S,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,6'-2,5,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine]-2,3'-dione is sourced from PubChem (CID 24875890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).