(3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one

C26H21Cl2F2N3O — CID 162674543

IUPAC(3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
SMILESCC(C)(C)C1=NN(c2ccccc2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C26H21Cl2F2N3O/c1-25(2,3)23-21(15-10-7-11-17(27)22(15)30)26(33(32-23)14-8-5-4-6-9-14)16-12-19(29)18(28)13-20(16)31-24(26)34/h4-13,21H,1-3H3,(H,31,34)/t21-,26-/m0/s1
InChIKeySMORBRYKBXHMIM-LVXARBLLSA-N
MW500.38 g/mol
LogP7.13
Rot. Bonds2

About (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one

(3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one (PubChem CID 162674543) has the molecular formula C26H21Cl2F2N3O and a molecular weight of 500.38 g/mol. Its IUPAC name is (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one.

Molecular Properties

Compound Name(3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
PubChem CID162674543
Molecular FormulaC26H21Cl2F2N3O
Molecular Weight500.38 g/mol
Exact Mass499.10
IUPAC Name(3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
SMILESCC(C)(C)C1=NN(c2ccccc2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C26H21Cl2F2N3O/c1-25(2,3)23-21(15-10-7-11-17(27)22(15)30)26(33(32-23)14-8-5-4-6-9-14)16-12-19(29)18(28)13-20(16)31-24(26)34/h4-13,21H,1-3H3,(H,31,34)/t21-,26-/m0/s1
InChIKeySMORBRYKBXHMIM-LVXARBLLSA-N
XLogP7.13
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
The IUPAC name of (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one (CID 162674543) is (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one.
What is the SMILES notation for (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
The canonical SMILES for (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one is CC(C)(C)C1=NN(c2ccccc2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
The InChIKey is SMORBRYKBXHMIM-LVXARBLLSA-N. The full InChI is InChI=1S/C26H21Cl2F2N3O/c1-25(2,3)23-21(15-10-7-11-17(27)22(15)30)26(33(32-23)14-8-5-4-6-9-14)16-12-19(29)18(28)13-20(16)31-24(26)34/h4-13,21H,1-3H3,(H,31,34)/t21-,26-/m0/s1.
What are the key properties of (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
(3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one has a molecular weight of 500.38 g/mol, XLogP of 7.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one is sourced from PubChem (CID 162674543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).