(3S,10'S,11'S,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid

C29H22Cl2FN5O3 — CID 129264145

IUPAC(3S,10'S,11'S,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F
InChIInChI=1S/C29H22Cl2FN5O3/c30-15-4-6-18-20(10-15)34-28(40)29(18)23(17-7-8-33-26(31)24(17)32)25-22(36(29)12-13-1-2-13)11-21-16-5-3-14(27(38)39)9-19(16)35-37(21)25/h3-10,13,22-23,25H,1-2,11-12H2,(H,34,40)(H,38,39)/t22-,23-,25+,29+/m0/s1
InChIKeyXEKJGEPAZRWKHH-WSQBEXMKSA-N
MW578.43 g/mol
LogP5.40
Rot. Bonds4

About (3S,10'S,11'S,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid (PubChem CID 129264145) 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'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
PubChem CID129264145
Molecular FormulaC29H22Cl2FN5O3
Molecular Weight578.43 g/mol
Exact Mass577.11
IUPAC Name(3S,10'S,11'S,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F
InChIInChI=1S/C29H22Cl2FN5O3/c30-15-4-6-18-20(10-15)34-28(40)29(18)23(17-7-8-33-26(31)24(17)32)25-22(36(29)12-13-1-2-13)11-21-16-5-3-14(27(38)39)9-19(16)35-37(21)25/h3-10,13,22-23,25H,1-2,11-12H2,(H,34,40)(H,38,39)/t22-,23-,25+,29+/m0/s1
InChIKeyXEKJGEPAZRWKHH-WSQBEXMKSA-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'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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-38
CID 129264143
US10717742, Example Ia-43
CID 129264146
US10717742, Example Ia-20
CID 129029064
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

Frequently Asked Questions

What is the IUPAC name of (3S,10'S,11'S,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid (CID 129264145) is (3S,10'S,11'S,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F.
What is the InChIKey of (3S,10'S,11'S,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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 XEKJGEPAZRWKHH-WSQBEXMKSA-N. The full InChI is InChI=1S/C29H22Cl2FN5O3/c30-15-4-6-18-20(10-15)34-28(40)29(18)23(17-7-8-33-26(31)24(17)32)25-22(36(29)12-13-1-2-13)11-21-16-5-3-14(27(38)39)9-19(16)35-37(21)25/h3-10,13,22-23,25H,1-2,11-12H2,(H,34,40)(H,38,39)/t22-,23-,25+,29+/m0/s1.
What are the key properties of (3S,10'S,11'S,14'S)-6-chloro-11'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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'-(2-chloro-3-fluoro-4-pyridinyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-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 129264145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).