(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide

C34H30Cl2FN5O2 — CID 129028625

IUPAC(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide
SMILESO=C(NC1CC1)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC2CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C34H30Cl2FN5O2/c35-19-8-12-23-26(14-19)39-33(44)34(23)29(22-5-2-6-24(36)30(22)37)31-28(41(34)16-17-3-1-4-17)15-27-21-11-7-18(13-25(21)40-42(27)31)32(43)38-20-9-10-20/h2,5-8,11-14,17,20,28-29,31H,1,3-4,9-10,15-16H2,(H,38,43)(H,39,44)/t28-,29-,31+,34+/m0/s1
InChIKeyZCULFHDDGIIOCY-AXEVPAOMSA-N
MW630.55 g/mol
LogP6.59
Rot. Bonds5

About (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide

(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide (PubChem CID 129028625) has the molecular formula C34H30Cl2FN5O2 and a molecular weight of 630.55 g/mol. Its IUPAC name is (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide.

Molecular Properties

Compound Name(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide
PubChem CID129028625
Molecular FormulaC34H30Cl2FN5O2
Molecular Weight630.55 g/mol
Exact Mass629.18
IUPAC Name(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide
SMILESO=C(NC1CC1)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC2CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C34H30Cl2FN5O2/c35-19-8-12-23-26(14-19)39-33(44)34(23)29(22-5-2-6-24(36)30(22)37)31-28(41(34)16-17-3-1-4-17)15-27-21-11-7-18(13-25(21)40-42(27)31)32(43)38-20-9-10-20/h2,5-8,11-14,17,20,28-29,31H,1,3-4,9-10,15-16H2,(H,38,43)(H,39,44)/t28-,29-,31+,34+/m0/s1
InChIKeyZCULFHDDGIIOCY-AXEVPAOMSA-N
XLogP6.59
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide 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
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009392
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'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide?
The IUPAC name of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide (CID 129028625) is (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide.
What is the SMILES notation for (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide?
The canonical SMILES for (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide is O=C(NC1CC1)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC2CCC2)[C@@]2(C(=O)Nc3cc(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'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide?
The InChIKey is ZCULFHDDGIIOCY-AXEVPAOMSA-N. The full InChI is InChI=1S/C34H30Cl2FN5O2/c35-19-8-12-23-26(14-19)39-33(44)34(23)29(22-5-2-6-24(36)30(22)37)31-28(41(34)16-17-3-1-4-17)15-27-21-11-7-18(13-25(21)40-42(27)31)32(43)38-20-9-10-20/h2,5-8,11-14,17,20,28-29,31H,1,3-4,9-10,15-16H2,(H,38,43)(H,39,44)/t28-,29-,31+,34+/m0/s1.
What are the key properties of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide?
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide has a molecular weight of 630.55 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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'-(cyclobutylmethyl)-N-cyclopropyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide is sourced from PubChem (CID 129028625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).