(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid

C29H22Cl2FN5O3 — CID 129264146

IUPAC(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
SMILESO=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H22Cl2FN5O3/c30-18-3-1-2-16(24(18)32)23-25-21(11-20-15-7-6-14(27(38)39)10-19(15)35-37(20)25)36(12-13-4-5-13)29(23)17-8-9-22(31)33-26(17)34-28(29)40/h1-3,6-10,13,21,23,25H,4-5,11-12H2,(H,38,39)(H,33,34,40)/t21-,23-,25+,29+/m0/s1
InChIKeyLPDZTJPCRROKAL-CEEAJLFKSA-N
MW578.43 g/mol
LogP5.40
Rot. Bonds4

About (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid

(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid (PubChem CID 129264146) has the molecular formula C29H22Cl2FN5O3 and a molecular weight of 578.43 g/mol. Its IUPAC name is (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid.

Molecular Properties

Compound Name(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
PubChem CID129264146
Molecular FormulaC29H22Cl2FN5O3
Molecular Weight578.43 g/mol
Exact Mass577.11
IUPAC Name(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
SMILESO=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H22Cl2FN5O3/c30-18-3-1-2-16(24(18)32)23-25-21(11-20-15-7-6-14(27(38)39)10-19(15)35-37(20)25)36(12-13-4-5-13)29(23)17-8-9-22(31)33-26(17)34-28(29)40/h1-3,6-10,13,21,23,25H,4-5,11-12H2,(H,38,39)(H,33,34,40)/t21-,23-,25+,29+/m0/s1
InChIKeyLPDZTJPCRROKAL-CEEAJLFKSA-N
XLogP5.40
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.43
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid with MolForge

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Related Compounds

Brigimadlin
CID 129264140
US10717742, Example Ia-25
CID 129264131
US10717742, Example Ia-30
CID 129264136
US10717742, Example Ia-26
CID 129264132
US10717742, Example Ia-27
CID 129264133
US10717742, Example Ia-29
CID 129264135
US10717742, Example Ia-31
CID 129264137
US10717742, Example Ia-33
CID 129264139
US10717742, Example Ia-39
CID 129264144
US10717742, Example Ia-41
CID 129264145
US10246467, Example I-84
CID 130376477
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

Frequently Asked Questions

What is the IUPAC name of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid?
The IUPAC name of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid (CID 129264146) is (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid.
What is the SMILES notation for (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid?
The canonical SMILES for (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid is O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid?
The InChIKey is LPDZTJPCRROKAL-CEEAJLFKSA-N. The full InChI is InChI=1S/C29H22Cl2FN5O3/c30-18-3-1-2-16(24(18)32)23-25-21(11-20-15-7-6-14(27(38)39)10-19(15)35-37(20)25)36(12-13-4-5-13)29(23)17-8-9-22(31)33-26(17)34-28(29)40/h1-3,6-10,13,21,23,25H,4-5,11-12H2,(H,38,39)(H,33,34,40)/t21-,23-,25+,29+/m0/s1.
What are the key properties of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid?
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid has a molecular weight of 578.43 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid is sourced from PubChem (CID 129264146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).