4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid

C29H25Cl2FN4O3 — CID 118439598

IUPAC4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2C[C@H]3[C@@H](N2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4nc(Cl)ccc42)N3CC2CC2)cc1
InChIInChI=1S/C29H25Cl2FN4O3/c30-19-3-1-2-17(24(19)32)23-25-21(12-20(33-25)15-6-8-16(9-7-15)27(37)38)36(13-14-4-5-14)29(23)18-10-11-22(31)34-26(18)35-28(29)39/h1-3,6-11,14,20-21,23,25,33H,4-5,12-13H2,(H,37,38)(H,34,35,39)/t20-,21-,23-,25+,29+/m0/s1
InChIKeyMWPRZVLVYRHPBW-TTXHFTLFSA-N
MW567.45 g/mol
LogP5.35
Rot. Bonds5

About 4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid

4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid (PubChem CID 118439598) has the molecular formula C29H25Cl2FN4O3 and a molecular weight of 567.45 g/mol. Its IUPAC name is 4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid
PubChem CID118439598
Molecular FormulaC29H25Cl2FN4O3
Molecular Weight567.45 g/mol
Exact Mass566.13
IUPAC Name4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2C[C@H]3[C@@H](N2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4nc(Cl)ccc42)N3CC2CC2)cc1
InChIInChI=1S/C29H25Cl2FN4O3/c30-19-3-1-2-17(24(19)32)23-25-21(12-20(33-25)15-6-8-16(9-7-15)27(37)38)36(13-14-4-5-14)29(23)18-10-11-22(31)34-26(18)35-28(29)39/h1-3,6-11,14,20-21,23,25,33H,4-5,12-13H2,(H,37,38)(H,34,35,39)/t20-,21-,23-,25+,29+/m0/s1
InChIKeyMWPRZVLVYRHPBW-TTXHFTLFSA-N
XLogP5.35
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.45
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid (CID 118439598) is 4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid is O=C(O)c1ccc([C@@H]2C[C@H]3[C@@H](N2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4nc(Cl)ccc42)N3CC2CC2)cc1.
What is the InChIKey of 4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid?
The InChIKey is MWPRZVLVYRHPBW-TTXHFTLFSA-N. The full InChI is InChI=1S/C29H25Cl2FN4O3/c30-19-3-1-2-17(24(19)32)23-25-21(12-20(33-25)15-6-8-16(9-7-15)27(37)38)36(13-14-4-5-14)29(23)18-10-11-22(31)34-26(18)35-28(29)39/h1-3,6-11,14,20-21,23,25,33H,4-5,12-13H2,(H,37,38)(H,34,35,39)/t20-,21-,23-,25+,29+/m0/s1.
What are the key properties of 4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid?
4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid has a molecular weight of 567.45 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-pyrrolo[2,3-b]pyridine]-2-yl]benzoic acid is sourced from PubChem (CID 118439598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).